9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 513275
• 分子式: C27H26N2O2S
• 平均质量: 442.57254
• 单一同位素质量: 442.17149908
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1cc2c(nccc2)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc2CN(CCOc2c(c1)OC)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C27H26N2O2S/c1-30-26-16-22(20-6-8-24(32-2)9-7-20)15-23-18-29(12-13-31-27(23)26)17-19-5-10-25-21(14-19)4-3-11-28-25/h3-11,14-16H,12-13,17-18H2,1-2H3
• InChIKey: HWBKPPVQMKGFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-[4-(methylthio)phenyl]-4-(6-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4740887
• LogD (pH = 7.4): 5.165192
• Log P: 5.5853453
• 摩尔折射率: 131.9871 cm^3
• 极化性: 53.856236 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.77
• LOG S: -5.7
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3