2-(2,4-difluorophenyl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 512003
• 分子式: C22H23F2N3OS
• 平均质量: 415.4993264
• 单一同位素质量: 415.15298981
• SMILES: c1(c(n(nc1)C)C)CN1c2c(SC(c3c(cc(cc3)F)F)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cnn(c1C)C)c1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2N3OS/c1-14-15(12-25-26(14)2)13-27-9-8-21(18-6-4-16(23)10-19(18)24)29-22-11-17(28-3)5-7-20(22)27/h4-7,10-12,21H,8-9,13H2,1-3H3
• InChIKey: BEBJJEFUPBOPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2,4-difluorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(2,4-difluorophenyl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.65332
• LogD (pH = 7.4): 4.654241
• Log P: 4.654253
• 摩尔折射率: 126.0848 cm^3
• 极化性: 42.516216 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.03
• LOG S: -6.86
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3