N-(3-chloro-4-fluorophenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)butanediamide

• ChemBase编号: 516589
• 分子式: C18H19ClFN3O2
• 平均质量: 363.8137632
• 单一同位素质量: 363.11498276
• SMILES: C(=O)(N(Cc1ccncc1)CC)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: CCN(C(=O)CCC(=O)Nc1ccc(c(c1)Cl)F)Cc1ccncc1
• InChI: InChI=1S/C18H19ClFN3O2/c1-2-23(12-13-7-9-21-10-8-13)18(25)6-5-17(24)22-14-3-4-16(20)15(19)11-14/h3-4,7-11H,2,5-6,12H2,1H3,(H,22,24)
• InChIKey: WXKLXGISENFEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)butanediamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)succinamide
• 别名: N'-(3-chloro-4-fluorophenyl)-N-ethyl-N-(pyridin-4-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.112114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1769798
• LogD (pH = 7.4): 2.284964
• Log P: 2.2865837
• 摩尔折射率: 95.6554 cm^3
• 极化性: 35.930126 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.98
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7