N-(3-ethoxy-2-hydroxypropyl)-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 380244
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: C(=O)(CC(=O)NCC(O)COCC)Nc1ccc(cc1)C
• Canonical SMILES: CCOCC(CNC(=O)CC(=O)Nc1ccc(cc1)C)O
• InChI: InChI=1S/C15H22N2O4/c1-3-21-10-13(18)9-16-14(19)8-15(20)17-12-6-4-11(2)5-7-12/h4-7,13,18H,3,8-10H2,1-2H3,(H,16,19)(H,17,20)
• InChIKey: XYYMZZRZRMZJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxy-2-hydroxypropyl)-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-(3-ethoxy-2-hydroxypropyl)-N'-(4-methylphenyl)propanediamide
• 别名: N-(3-ethoxy-2-hydroxypropyl)-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.15615
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.712837
• LogD (pH = 7.4): 0.7128362
• Log P: 0.712837
• 摩尔折射率: 80.7798 cm^3
• 极化性: 30.574179 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.71
• LOG S: -1.95
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8