4-{[(3-chloro-4-methoxyphenyl)carbamoyl]amino}-N,4-dimethylpentanamide

• ChemBase编号: 469774
• 分子式: C15H22ClN3O3
• 平均质量: 327.80648
• 单一同位素质量: 327.13496926
• SMILES: C(=O)(Nc1cc(c(cc1)OC)Cl)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)Nc1ccc(c(c1)Cl)OC)(C)C
• InChI: InChI=1S/C15H22ClN3O3/c1-15(2,8-7-13(20)17-3)19-14(21)18-10-5-6-12(22-4)11(16)9-10/h5-6,9H,7-8H2,1-4H3,(H,17,20)(H2,18,19,21)
• InChIKey: ABWNYSYJOWIZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-chloro-4-methoxyphenyl)carbamoyl]amino}-N,4-dimethylpentanamide
• IUPAC传统名: 4-{[(3-chloro-4-methoxyphenyl)carbamoyl]amino}-N,4-dimethylpentanamide
• 别名: 4-({[(3-chloro-4-methoxyphenyl)amino]carbonyl}amino)-N,4-dimethylpentanamide

理论计算性质

JChem

• Acid pKa: 13.809179
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6650025
• LogD (pH = 7.4): 1.6650023
• Log P: 1.6650025
• 摩尔折射率: 87.0773 cm^3
• 极化性: 33.061855 Å^3
• 极化表面积: 79.46 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: -3.06
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6