2-(2,4-difluorophenyl)-5-(1H-imidazol-2-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 507019
• 分子式: C20H19F2N3OS
• 平均质量: 387.4461664
• 单一同位素质量: 387.12168968
• SMILES: N1(c2c(SC(c3c(cc(cc3)F)F)CC1)cc(cc2)OC)Cc1ncc[nH]1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1[nH]ccn1)c1ccc(cc1F)F
• InChI: InChI=1S/C20H19F2N3OS/c1-26-14-3-5-17-19(11-14)27-18(15-4-2-13(21)10-16(15)22)6-9-25(17)12-20-23-7-8-24-20/h2-5,7-8,10-11,18H,6,9,12H2,1H3,(H,23,24)
• InChIKey: JKBQJZMKWNGEIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.609364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.350135
• LogD (pH = 7.4): 3.9567025
• Log P: 3.981528
• 摩尔折射率: 104.3135 cm^3
• 极化性: 39.00998 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: 4.52
• LOG S: -5.63
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3