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2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
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ChemBase ID:
370350
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Molecular Formular:
C21H30N4O3S
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Molecular Mass:
418.5529
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Monoisotopic Mass:
418.20386184
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SMILES and InChIs
SMILES:
C1(=S)N[C@H](CC(=O)N2Cc3c(OCC2)ccc(c3)CN2CCOCC2)C[C@H](N1)C
Canonical SMILES:
C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
InChI:
InChI=1S/C21H30N4O3S/c1-15-10-18(23-21(29)22-15)12-20(26)25-6-9-28-19-3-2-16(11-17(19)14-25)13-24-4-7-27-8-5-24/h2-3,11,15,18H,4-10,12-14H2,1H3,(H2,22,23,29)/t15-,18+/m1/s1
InChIKey:
PMVXGTZQFHMVAP-QAPCUYQASA-N
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Cite this record
CBID:370350 http://www.chembase.cn/molecule-370350.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
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IUPAC Traditional name
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2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
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Synonyms
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(4R*,6S*)-4-methyl-6-{2-[7-(4-morpholinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}tetrahydro-2(1H)-pyrimidinethione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.20137
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.21933737
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LogD (pH = 7.4)
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0.7613574
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Log P
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0.81174356
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Molar Refractivity
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117.0359 cm3
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Polarizability
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45.571693 Å3
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Polar Surface Area
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66.07 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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1.25
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LOG S
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-3.42
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Polar Surface Area
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66.07 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent