5-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 446492
• 分子式: C25H25NO4S
• 平均质量: 435.5353
• 单一同位素质量: 435.15042929
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)OC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccc2c(c1)OCO2)c1ccccc1OC
• InChI: InChI=1S/C25H25NO4S/c1-27-18-8-9-20-25(14-18)31-24(19-5-3-4-6-21(19)28-2)11-12-26(20)15-17-7-10-22-23(13-17)30-16-29-22/h3-10,13-14,24H,11-12,15-16H2,1-2H3
• InChIKey: CXYRPOQWDGSEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.205123
• LogD (pH = 7.4): 5.2069664
• Log P: 5.20699
• 摩尔折射率: 123.829 cm^3
• 极化性: 47.83118 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.89
• LOG S: -6.62
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3