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

• ChemBase编号: 492329
• 分子式: C18H20ClFN4O2
• 平均质量: 378.8284032
• 单一同位素质量: 378.1258818
• SMILES: c1(cc(NC(=O)CCC(=O)NCCNc2nccc(c2)C)ccc1F)Cl
• Canonical SMILES: O=C(CCC(=O)Nc1ccc(c(c1)Cl)F)NCCNc1nccc(c1)C
• InChI: InChI=1S/C18H20ClFN4O2/c1-12-6-7-21-16(10-12)22-8-9-23-17(25)4-5-18(26)24-13-2-3-15(20)14(19)11-13/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,21,22)(H,23,25)(H,24,26)
• InChIKey: SIWATNXIBIMZTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.827982
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.00714
• LogD (pH = 7.4): 2.0699959
• Log P: 2.3640044
• 摩尔折射率: 101.035 cm^3
• 极化性: 37.020054 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.58
• LOG S: -5.02
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8