2-(2,4-dimethoxyphenyl)-8-methoxy-5-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase编号: 453659
• 分子式: C26H27NO4S
• 平均质量: 449.56188
• 单一同位素质量: 449.16607935
• SMILES: N1(C(=O)CC(Sc2c1ccc(c2)OC)c1c(cc(cc1)OC)OC)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)SC(CC(=O)N2Cc1cccc(c1)C)c1ccc(cc1OC)OC
• InChI: InChI=1S/C26H27NO4S/c1-17-6-5-7-18(12-17)16-27-22-11-9-20(30-3)14-25(22)32-24(15-26(27)28)21-10-8-19(29-2)13-23(21)31-4/h5-14,24H,15-16H2,1-4H3
• InChIKey: OFQDDWARIORZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-[(3-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
• 别名: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-(3-methylbenzyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

理论计算性质

JChem

• Acid pKa: 18.378191
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.983146
• LogD (pH = 7.4): 4.983146
• Log P: 4.983146
• 摩尔折射率: 128.3607 cm^3
• 极化性: 49.70991 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 5.53
• LOG S: -5.18
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3