2-{[(2-chloro-5-methylphenyl)carbamoyl]amino}-N,N,3-trimethylbutanamide

• ChemBase编号: 554666
• 分子式: C15H22ClN3O2
• 平均质量: 311.80708
• 单一同位素质量: 311.14005464
• SMILES: C(=O)(C(NC(=O)Nc1c(ccc(c1)C)Cl)C(C)C)N(C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1Cl)NC(C(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H22ClN3O2/c1-9(2)13(14(20)19(4)5)18-15(21)17-12-8-10(3)6-7-11(12)16/h6-9,13H,1-5H3,(H2,17,18,21)
• InChIKey: NWXIQDFPGWVNLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chloro-5-methylphenyl)carbamoyl]amino}-N,N,3-trimethylbutanamide
• IUPAC传统名: 2-{[(2-chloro-5-methylphenyl)carbamoyl]amino}-N,N,3-trimethylbutanamide
• 别名: N~2~-{[(2-chloro-5-methylphenyl)amino]carbonyl}-N~1~,N~1~-dimethylvalinamide

理论计算性质

JChem

• Acid pKa: 12.134289
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.793205
• LogD (pH = 7.4): 2.7931974
• Log P: 2.793205
• 摩尔折射率: 85.5301 cm^3
• 极化性: 32.267715 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.59
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4