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

• ChemBase编号: 358415
• 分子式: C21H21F2N3OS
• 平均质量: 401.4727464
• 单一同位素质量: 401.13733975
• SMILES: N1(c2c(SC(c3c(cc(cc3)F)F)CC1)cc(cc2)OC)Cc1nc([nH]c1)C
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1c[nH]c(n1)C)c1ccc(cc1F)F
• InChI: InChI=1S/C21H21F2N3OS/c1-13-24-11-15(25-13)12-26-8-7-20(17-5-3-14(22)9-18(17)23)28-21-10-16(27-2)4-6-19(21)26/h3-6,9-11,20H,7-8,12H2,1-2H3,(H,24,25)
• InChIKey: XCWBYZNDYRHGAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.437581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9825544
• LogD (pH = 7.4): 4.016537
• Log P: 4.1128983
• 摩尔折射率: 108.905 cm^3
• 极化性: 40.768044 Å^3
• 极化表面积: 41.15 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: 2
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.22
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3