3-{[(2,4-dichloro-3-methylphenyl)carbamoyl](methyl)amino}-N-methylbutanamide

• ChemBase编号: 567442
• 分子式: C14H19Cl2N3O2
• 平均质量: 332.22556
• 单一同位素质量: 331.08543222
• SMILES: C(=O)(Nc1c(c(c(cc1)Cl)C)Cl)N(C(CC(=O)NC)C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(c(c1Cl)C)Cl)C(CC(=O)NC)C
• InChI: InChI=1S/C14H19Cl2N3O2/c1-8(7-12(20)17-3)19(4)14(21)18-11-6-5-10(15)9(2)13(11)16/h5-6,8H,7H2,1-4H3,(H,17,20)(H,18,21)
• InChIKey: IWVKGZOKCQYMOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.061786
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5945778
• LogD (pH = 7.4): 2.594569
• Log P: 2.594578
• 摩尔折射率: 85.9636 cm^3
• 极化性: 32.356804 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: 2.25
• LOG S: -3.54
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4