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

• ChemBase编号: 865954
• 分子式: C25H29NO4S
• 平均质量: 439.56706
• 单一同位素质量: 439.18172941
• SMILES: N1(C(=O)CC(Sc2c1ccc(c2)OC)c1c(cc(cc1)OC)OC)CC1CC=CCC1
• Canonical SMILES: COc1ccc2c(c1)SC(CC(=O)N2CC1CCC=CC1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C25H29NO4S/c1-28-18-9-11-20(22(13-18)30-3)23-15-25(27)26(16-17-7-5-4-6-8-17)21-12-10-19(29-2)14-24(21)31-23/h4-5,9-14,17,23H,6-8,15-16H2,1-3H3
• InChIKey: MJBKEUARJSUEHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.409714
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4976134
• LogD (pH = 7.4): 4.4976134
• Log P: 4.4976134
• 摩尔折射率: 125.5685 cm^3
• 极化性: 48.432095 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: 5.43
• LOG S: -4.9
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3