2-methoxy-6-{[8-methoxy-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenol

• ChemBase编号: 857213
• 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(c(OC)ccc1)O
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc(c1O)OC)c1ccccc1OC
• InChI: InChI=1S/C25H27NO4S/c1-28-18-11-12-20-24(15-18)31-23(19-8-4-5-9-21(19)29-2)13-14-26(20)16-17-7-6-10-22(30-3)25(17)27/h4-12,15,23,27H,13-14,16H2,1-3H3
• InChIKey: WHIRTRXNBIBOBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[8-methoxy-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-6-{[8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenol
• 别名: 2-methoxy-6-{[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: 9.688067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.1216955
• LogD (pH = 7.4): 5.1202936
• Log P: 5.12252
• 摩尔折射率: 126.5062 cm^3
• 极化性: 48.49242 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: 5.51
• LOG S: -5.85
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3