2-(2H-1,3-benzodioxol-5-yl)-1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase ID: 400777
• Molecular Formular: C26H25NO5S
• Molecular Mass: 463.5454
• Monoisotopic Mass: 463.14534391
• SMILES: c12c(c(cc(c2)c2ccc(SC)cc2)OC)OCCN(C(=O)Cc2cc3c(OCO3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc2c(c1)OCO2)c1ccc(cc1)SC
• InChI: InChI=1S/C26H25NO5S/c1-29-24-14-19(18-4-6-21(33-2)7-5-18)13-20-15-27(9-10-30-26(20)24)25(28)12-17-3-8-22-23(11-17)32-16-31-22/h3-8,11,13-14H,9-10,12,15-16H2,1-2H3
• InChIKey: YKSSPMWDCPHOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• Synonyms: 4-(1,3-benzodioxol-5-ylacetyl)-9-methoxy-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3876853
• LogD (pH = 7.4): 4.3876853
• Log P: 4.3876853
• Molar Refractivity: 128.2132 cm^3
• Polarizability: 51.0865 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.41
• LOG S: -4.93
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3