(2S)-2-({[(3-fluoro-4-methylphenyl)carbamoyl]methyl}amino)-3-methylbutanamide

• ChemBase编号: 458078
• 分子式: C14H20FN3O2
• 平均质量: 281.3259032
• 单一同位素质量: 281.15395512
• SMILES: N([C@H](C(=O)N)C(C)C)CC(=O)Nc1cc(c(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)C)CN[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C14H20FN3O2/c1-8(2)13(14(16)20)17-7-12(19)18-10-5-4-9(3)11(15)6-10/h4-6,8,13,17H,7H2,1-3H3,(H2,16,20)(H,18,19)/t13-/m0/s1
• InChIKey: ARFJHMHPEZFBGK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[(3-fluoro-4-methylphenyl)carbamoyl]methyl}amino)-3-methylbutanamide
• IUPAC传统名: (2S)-2-({[(3-fluoro-4-methylphenyl)carbamoyl]methyl}amino)-3-methylbutanamide
• 别名: (2S)-2-({2-[(3-fluoro-4-methylphenyl)amino]-2-oxoethyl}amino)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.333679
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.41504747
• LogD (pH = 7.4): 1.1848876
• Log P: 1.5028303
• 摩尔折射率: 75.7092 cm^3
• 极化性: 28.612001 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.72
• LOG S: -2.72
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6