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

• ChemBase编号: 457636
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(Cc1c(OCC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)CC(=O)Nc1ccc(cc1)C)Cc1ccccc1OCC
• InChI: InChI=1S/C21H26N2O4/c1-3-27-19-7-5-4-6-17(19)15-23(12-13-24)21(26)14-20(25)22-18-10-8-16(2)9-11-18/h4-11,24H,3,12-15H2,1-2H3,(H,22,25)
• InChIKey: NDLGQLFMVOAYEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.144186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4905233
• LogD (pH = 7.4): 2.4905226
• Log P: 2.4905233
• 摩尔折射率: 106.0386 cm^3
• 极化性: 40.11952 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.49
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9