3-[(2-chloro-5-acetamidophenyl)formamido]-N-(2-ethylphenyl)propanamide

• ChemBase编号: 754364
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: c1(C(=O)NCCC(=O)Nc2c(CC)cccc2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CCc1ccccc1NC(=O)CCNC(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C20H22ClN3O3/c1-3-14-6-4-5-7-18(14)24-19(26)10-11-22-20(27)16-12-15(23-13(2)25)8-9-17(16)21/h4-9,12H,3,10-11H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)
• InChIKey: XZDQMONQINBHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-chloro-5-acetamidophenyl)formamido]-N-(2-ethylphenyl)propanamide
• IUPAC传统名: 3-[(2-chloro-5-acetamidophenyl)formamido]-N-(2-ethylphenyl)propanamide
• 别名: 5-(acetylamino)-2-chloro-N-{3-[(2-ethylphenyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.196901
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9966052
• LogD (pH = 7.4): 2.9966047
• Log P: 2.9966052
• 摩尔折射率: 108.4044 cm^3
• 极化性: 39.8702 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.48
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7