5-methoxy-2-{[8-methoxy-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenol

• ChemBase编号: 706463
• 分子式: C25H27NO4S
• 平均质量: 437.55118
• 单一同位素质量: 437.16607935
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)OC)Cc1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccc(cc1O)OC)c1ccccc1OC
• InChI: InChI=1S/C25H27NO4S/c1-28-18-9-8-17(22(27)14-18)16-26-13-12-24(20-6-4-5-7-23(20)30-3)31-25-15-19(29-2)10-11-21(25)26/h4-11,14-15,24,27H,12-13,16H2,1-3H3
• InChIKey: DEPODBVHJIPTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[8-methoxy-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenol
• IUPAC传统名: 5-methoxy-2-{[8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenol
• 别名: 5-methoxy-2-{[8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.188165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.121499
• LogD (pH = 7.4): 5.1155367
• Log P: 5.12252
• 摩尔折射率: 126.5062 cm^3
• 极化性: 48.4909 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.76
• LOG S: -5.84
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3