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

• ChemBase编号: 385068
• 分子式: C19H17F2N3S
• 平均质量: 357.4201864
• 单一同位素质量: 357.111125
• SMILES: N1(c2c(SC(c3cc(c(cc3)F)F)CC1)cccc2)Cc1ncc[nH]1
• Canonical SMILES: Fc1cc(ccc1F)C1CCN(c2c(S1)cccc2)Cc1[nH]ccn1
• InChI: InChI=1S/C19H17F2N3S/c20-14-6-5-13(11-15(14)21)17-7-10-24(12-19-22-8-9-23-19)16-3-1-2-4-18(16)25-17/h1-6,8-9,11,17H,7,10,12H2,(H,22,23)
• InChIKey: LFHNKYOLRZRMGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.609364
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5078073
• LogD (pH = 7.4): 4.1143737
• Log P: 4.1391993
• 摩尔折射率: 97.8503 cm^3
• 极化性: 36.46974 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.13
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3