9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 710076
• 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)Cc1c2ncccc2ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc2c1nccc2)c1ccc(cc1)SC
• InChI: InChI=1S/C27H26N2O2S/c1-30-25-16-22(19-8-10-24(32-2)11-9-19)15-23-18-29(13-14-31-27(23)25)17-21-6-3-5-20-7-4-12-28-26(20)21/h3-12,15-16H,13-14,17-18H2,1-2H3
• InChIKey: GGQKTMJTMBGNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-[4-(methylthio)phenyl]-4-(8-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): 3.3176084
• LogD (pH = 7.4): 5.0464077
• Log P: 5.5853453
• 摩尔折射率: 131.9871 cm^3
• 极化性: 53.85734 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: -5.59
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3