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N-(diphenylmethyl)-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
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ChemBase ID:
370909
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Molecular Formular:
C27H30N2O3
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Molecular Mass:
430.5387
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Monoisotopic Mass:
430.22564283
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SMILES and InChIs
SMILES:
c12c(CN(CCC(=O)NC(c3ccccc3)c3ccccc3)CC(O1)C)ccc(c2)OC
Canonical SMILES:
COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NC(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C27H30N2O3/c1-20-18-29(19-23-13-14-24(31-2)17-25(23)32-20)16-15-26(30)28-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,20,27H,15-16,18-19H2,1-2H3,(H,28,30)
InChIKey:
SDRJUUJIQSHYLU-UHFFFAOYSA-N
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Cite this record
CBID:370909 http://www.chembase.cn/molecule-370909.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(diphenylmethyl)-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
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IUPAC Traditional name
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N-(diphenylmethyl)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
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Synonyms
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N-(diphenylmethyl)-3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
供应商提供(Chembridge)
JChem
Rotatable Bonds
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6
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H Acceptors
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4
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H Donor
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1
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Log P
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5.0
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LOG S
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-4.99
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Polar Surface Area
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50.8 Å2
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Lipinski's Rule of Five
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true
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Acid pKa
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13.218216
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.0917747
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LogD (pH = 7.4)
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3.8456514
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Log P
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4.4847927
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Molar Refractivity
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126.3752 cm3
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Polarizability
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49.45681 Å3
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Polar Surface Area
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50.8 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent