8-ethoxy-5-(quinolin-7-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 462240
• 分子式: C30H32N2O4S
• 平均质量: 516.65108
• 单一同位素质量: 516.20827851
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cc(cc2)OCC)Cc1cc2ncccc2cc1
• Canonical SMILES: CCOc1ccc2c(c1)SC(CCN2Cc1ccc2c(c1)nccc2)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C30H32N2O4S/c1-5-36-23-10-11-25-29(18-23)37-28(22-16-26(33-2)30(35-4)27(17-22)34-3)12-14-32(25)19-20-8-9-21-7-6-13-31-24(21)15-20/h6-11,13,15-18,28H,5,12,14,19H2,1-4H3
• InChIKey: UMKZYFHTIZVVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-ethoxy-5-(quinolin-7-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 8-ethoxy-5-(quinolin-7-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 8-ethoxy-5-(7-quinolinylmethyl)-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.760615
• LogD (pH = 7.4): 5.7825904
• Log P: 5.7828765
• 摩尔折射率: 149.6584 cm^3
• 极化性: 58.881035 Å^3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 6.11
• LOG S: -7.49
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3