4-[(3,5-dichloro-4-methylphenyl)formamido]-N,4-dimethylpentanamide

• ChemBase编号: 353820
• 分子式: C15H20Cl2N2O2
• 平均质量: 331.2375
• 单一同位素质量: 330.09018325
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1cc(Cl)c(c(c1)Cl)C)(C)C
• InChI: InChI=1S/C15H20Cl2N2O2/c1-9-11(16)7-10(8-12(9)17)14(21)19-15(2,3)6-5-13(20)18-4/h7-8H,5-6H2,1-4H3,(H,18,20)(H,19,21)
• InChIKey: CTWOXNJTUPMGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dichloro-4-methylphenyl)formamido]-N,4-dimethylpentanamide
• IUPAC传统名: 4-[(3,5-dichloro-4-methylphenyl)formamido]-N,4-dimethylpentanamide
• 别名: 3,5-dichloro-N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.086465
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.886615
• LogD (pH = 7.4): 2.8866153
• Log P: 2.8866153
• 摩尔折射率: 85.9988 cm^3
• 极化性: 32.82526 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.16
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5