2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 565048
• 分子式: C20H21F4NOS
• 平均质量: 399.4454528
• 单一同位素质量: 399.12799818
• SMILES: c12SC(c3cc(F)ccc3)CCN(c1ccc(c2)OC)CCCC(F)(F)F
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2CCCC(F)(F)F)c1cccc(c1)F
• InChI: InChI=1S/C20H21F4NOS/c1-26-16-6-7-17-19(13-16)27-18(14-4-2-5-15(21)12-14)8-11-25(17)10-3-9-20(22,23)24/h2,4-7,12-13,18H,3,8-11H2,1H3
• InChIKey: RGTJNWBBBNTRBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5298
• LogD (pH = 7.4): 5.6715736
• Log P: 5.673717
• 摩尔折射率: 101.8596 cm^3
• 极化性: 37.665203 Å^3
• 极化表面积: 12.47 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: 1
• 质子供体: 0
• Log P: 5.78
• LOG S: -7.1
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4