N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 624204
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: C(=O)(CC(=O)Nc1c(C)cccc1)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)CC(=O)Nc1ccccc1C)C)Cl
• InChI: InChI=1S/C20H23ClN2O3/c1-4-26-18-10-9-16(21)11-15(18)13-23(3)20(25)12-19(24)22-17-8-6-5-7-14(17)2/h5-11H,4,12-13H2,1-3H3,(H,22,24)
• InChIKey: UQNYGGQBQUFKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-N'-(2-methylphenyl)propanediamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methyl-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.136142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.78467
• LogD (pH = 7.4): 3.7846692
• Log P: 3.78467
• 摩尔折射率: 104.5511 cm^3
• 极化性: 39.523403 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.49
• LOG S: -4.92
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7