N-(3-chloro-4-fluorophenyl)-N'-[2-(3-methylpyridin-2-yl)ethyl]butanediamide

• ChemBase编号: 573136
• 分子式: C18H19ClFN3O2
• 平均质量: 363.8137632
• 单一同位素质量: 363.11498276
• SMILES: c1(cc(NC(=O)CCC(=O)NCCc2ncccc2C)ccc1F)Cl
• Canonical SMILES: O=C(CCC(=O)Nc1ccc(c(c1)Cl)F)NCCc1ncccc1C
• InChI: InChI=1S/C18H19ClFN3O2/c1-12-3-2-9-21-16(12)8-10-22-17(24)6-7-18(25)23-13-4-5-15(20)14(19)11-13/h2-5,9,11H,6-8,10H2,1H3,(H,22,24)(H,23,25)
• InChIKey: NUUKVPWKZBAHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-N'-[2-(3-methylpyridin-2-yl)ethyl]butanediamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-N'-[2-(3-methylpyridin-2-yl)ethyl]succinamide
• 别名: N-(3-chloro-4-fluorophenyl)-N'-[2-(3-methylpyridin-2-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.809326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4068289
• LogD (pH = 7.4): 2.536057
• Log P: 2.5380056
• 摩尔折射率: 95.2285 cm^3
• 极化性: 35.8594 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.74
• LOG S: -2.89
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7