3-{[(4-cyano-2-fluorophenyl)carbamoyl](methyl)amino}-N-methylbutanamide

• ChemBase编号: 539490
• 分子式: C14H17FN4O2
• 平均质量: 292.3087832
• 单一同位素质量: 292.13355402
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)F)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)Nc1ccc(cc1F)C#N)C)C
• InChI: InChI=1S/C14H17FN4O2/c1-9(6-13(20)17-2)19(3)14(21)18-12-5-4-10(8-16)7-11(12)15/h4-5,7,9H,6H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: ZGIKXMJHRBFFDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-cyano-2-fluorophenyl)carbamoyl](methyl)amino}-N-methylbutanamide
• IUPAC传统名: 3-{[(4-cyano-2-fluorophenyl)carbamoyl](methyl)amino}-N-methylbutanamide
• 别名: 3-[{[(4-cyano-2-fluorophenyl)amino]carbonyl}(methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 11.327209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8718648
• LogD (pH = 7.4): 0.87181664
• Log P: 0.87186545
• 摩尔折射率: 77.2508 cm^3
• 极化性: 28.338428 Å^3
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.92
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 4