N-(3-chloro-4-propanamidophenyl)-N'-(2-ethylphenyl)ethanediamide

• ChemBase编号: 838098
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: C(=O)(C(=O)Nc1cc(c(NC(=O)CC)cc1)Cl)Nc1c(CC)cccc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C19H20ClN3O3/c1-3-12-7-5-6-8-15(12)23-19(26)18(25)21-13-9-10-16(14(20)11-13)22-17(24)4-2/h5-11H,3-4H2,1-2H3,(H,21,25)(H,22,24)(H,23,26)
• InChIKey: LRVYEXQQFXRLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-propanamidophenyl)-N'-(2-ethylphenyl)ethanediamide
• IUPAC传统名: N-(3-chloro-4-propanamidophenyl)-N'-(2-ethylphenyl)ethanediamide
• 别名: N-[3-chloro-4-(propionylamino)phenyl]-N'-(2-ethylphenyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 10.841546
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.105131
• LogD (pH = 7.4): 4.104984
• Log P: 4.105133
• 摩尔折射率: 104.9301 cm^3
• 极化性: 38.233246 Å^3
• 极化表面积: 87.3 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: 2.17
• LOG S: -3.78
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6