N-[2-(2-chlorophenoxy)ethyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 840052
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: C(=O)(CC(=O)NCCOc1c(Cl)cccc1)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCOc1ccccc1Cl
• InChI: InChI=1S/C18H19ClN2O3/c1-13-6-8-14(9-7-13)21-18(23)12-17(22)20-10-11-24-16-5-3-2-4-15(16)19/h2-9H,10-12H2,1H3,(H,20,22)(H,21,23)
• InChIKey: GQKZECDSBULEGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.19681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2814338
• LogD (pH = 7.4): 3.281433
• Log P: 3.2814338
• 摩尔折射率: 94.3822 cm^3
• 极化性: 35.878265 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 3.56
• LOG S: -4.77
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7