N-[2-(2-chlorophenyl)-2-hydroxyethyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 537579
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: C(=O)(CC(=O)NCC(c1c(Cl)cccc1)O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCC(c1ccccc1Cl)O
• InChI: InChI=1S/C18H19ClN2O3/c1-12-6-8-13(9-7-12)21-18(24)10-17(23)20-11-16(22)14-4-2-3-5-15(14)19/h2-9,16,22H,10-11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: GFUGCJHUGJBILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.115988
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7315223
• LogD (pH = 7.4): 2.7315216
• Log P: 2.7315223
• 摩尔折射率: 94.4051 cm^3
• 极化性: 35.802177 Å^3
• 极化表面积: 78.43 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: 2.67
• LOG S: -4.0
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6