N,N-bis(2-hydroxyethyl)-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 423614
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)CC(=O)Nc1ccc(cc1)C)CCO
• InChI: InChI=1S/C14H20N2O4/c1-11-2-4-12(5-3-11)15-13(19)10-14(20)16(6-8-17)7-9-18/h2-5,17-18H,6-10H2,1H3,(H,15,19)
• InChIKey: VAVAGTFTZFIXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(2-hydroxyethyl)-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N,N-bis(2-hydroxyethyl)-N'-(4-methylphenyl)propanediamide
• 别名: N,N-bis(2-hydroxyethyl)-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.149985
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.123188496
• LogD (pH = 7.4): -0.123189256
• Log P: -0.12318849
• 摩尔折射率: 76.5065 cm^3
• 极化性: 28.671036 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: 0.73
• LOG S: -1.87
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7