2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 707124
• 分子式: C27H24N2O3S
• 平均质量: 456.55606
• 单一同位素质量: 456.15076364
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)OC)Cc1cc2c(nccc2)cc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccc2c(c1)cccn2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H24N2O3S/c1-30-21-6-8-23-27(15-21)33-26(20-5-9-24-25(14-20)32-17-31-24)10-12-29(23)16-18-4-7-22-19(13-18)3-2-11-28-22/h2-9,11,13-15,26H,10,12,16-17H2,1H3
• InChIKey: HSPUWLTUBCUDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(quinolin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(1,3-benzodioxol-5-yl)-8-methoxy-5-(6-quinolinylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.4809585
• LogD (pH = 7.4): 5.521773
• Log P: 5.522316
• 摩尔折射率: 131.2871 cm^3
• 极化性: 51.95171 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.86
• LOG S: -6.21
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3