5-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 817449
• 分子式: C25H22F3NO3S
• 平均质量: 473.5072896
• 单一同位素质量: 473.12724923
• SMILES: N1(c2c(SC(c3cc(C(F)(F)F)ccc3)CC1)cc(cc2)OC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccc2c(c1)OCO2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H22F3NO3S/c1-30-19-6-7-20-24(13-19)33-23(17-3-2-4-18(12-17)25(26,27)28)9-10-29(20)14-16-5-8-21-22(11-16)32-15-31-21/h2-8,11-13,23H,9-10,14-15H2,1H3
• InChIKey: UFRNJBPOGXLSGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.2404685
• LogD (pH = 7.4): 6.242484
• Log P: 6.24251
• 摩尔折射率: 123.3395 cm^3
• 极化性: 46.301056 Å^3
• 极化表面积: 30.93 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: 3
• 质子供体: 0
• Log P: 6.85
• LOG S: -7.67
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3