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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

ChemBase ID: 370350
Molecular Formular: C21H30N4O3S
Molecular Mass: 418.5529
Monoisotopic Mass: 418.20386184
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

Cite this record

CBID:370350 http://www.chembase.cn/molecule-370350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
(4R*,6S*)-4-methyl-6-{2-[7-(4-morpholinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}tetrahydro-2(1H)-pyrimidinethione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18257504 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.20137  H Acceptors
H Donor LogD (pH = 5.5) -0.21933737 
LogD (pH = 7.4) 0.7613574  Log P 0.81174356 
Molar Refractivity 117.0359 cm3 Polarizability 45.571693 Å3
Polar Surface Area 66.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.25  LOG S -3.42 
Polar Surface Area 66.07 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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