N-(4-chloro-2-fluorophenyl)-4-(trifluoroacetyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 844144
• 分子式: C14H14ClF4N3O2
• 平均质量: 367.7264728
• 单一同位素质量: 367.07106726
• SMILES: C(=O)(N1CCN(C(=O)C(F)(F)F)CCC1)Nc1c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)NC(=O)N1CCCN(CC1)C(=O)C(F)(F)F
• InChI: InChI=1S/C14H14ClF4N3O2/c15-9-2-3-11(10(16)8-9)20-13(24)22-5-1-4-21(6-7-22)12(23)14(17,18)19/h2-3,8H,1,4-7H2,(H,20,24)
• InChIKey: JLTRFYSMSZYSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-fluorophenyl)-4-(trifluoroacetyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-fluorophenyl)-4-(trifluoroacetyl)-1,4-diazepane-1-carboxamide
• 别名: N-(4-chloro-2-fluorophenyl)-4-(trifluoroacetyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.415511
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3378112
• LogD (pH = 7.4): 2.337772
• Log P: 2.3378117
• 摩尔折射率: 80.6092 cm^3
• 极化性: 29.141302 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.05
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2