2-(2,4-dimethoxyphenyl)-8-methoxy-5-(quinolin-7-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase编号: 324774
• 分子式: C28H26N2O4S
• 平均质量: 486.58204
• 单一同位素质量: 486.16132832
• SMILES: N1(C(=O)CC(Sc2c1ccc(c2)OC)c1c(cc(cc1)OC)OC)Cc1cc2ncccc2cc1
• Canonical SMILES: COc1ccc2c(c1)SC(CC(=O)N2Cc1ccc2c(c1)nccc2)c1ccc(cc1OC)OC
• InChI: InChI=1S/C28H26N2O4S/c1-32-20-8-10-22(25(14-20)34-3)26-16-28(31)30(24-11-9-21(33-2)15-27(24)35-26)17-18-6-7-19-5-4-12-29-23(19)13-18/h4-15,26H,16-17H2,1-3H3
• InChIKey: OVZSOYSBBQXERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-(quinolin-7-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• 别名: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-(7-quinolinylmethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

理论计算性质

JChem

• Acid pKa: 18.378183
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6096363
• LogD (pH = 7.4): 4.627151
• Log P: 4.6273794
• 摩尔折射率: 137.2408 cm^3
• 极化性: 54.56826 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.29
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 3