N-(2,3-dihydroxypropyl)-N'-(2,4-dimethoxyphenyl)-N-methylpropanediamide

• ChemBase编号: 444375
• 分子式: C15H22N2O6
• 平均质量: 326.34498
• 单一同位素质量: 326.14778643
• SMILES: C(=O)(CC(=O)Nc1c(cc(cc1)OC)OC)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)CC(=O)Nc1ccc(cc1OC)OC)C)O
• InChI: InChI=1S/C15H22N2O6/c1-17(8-10(19)9-18)15(21)7-14(20)16-12-5-4-11(22-2)6-13(12)23-3/h4-6,10,18-19H,7-9H2,1-3H3,(H,16,20)
• InChIKey: UMBMMAHTOBENKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-N'-(2,4-dimethoxyphenyl)-N-methylpropanediamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-N'-(2,4-dimethoxyphenyl)-N-methylpropanediamide
• 别名: N-(2,3-dihydroxypropyl)-N'-(2,4-dimethoxyphenyl)-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 12.412535
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8921854
• LogD (pH = 7.4): -0.8921894
• Log P: -0.89218533
• 摩尔折射率: 84.0619 cm^3
• 极化性: 32.012222 Å^3
• 极化表面积: 108.33 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: 6
• 质子供体: 3
• Log P: 0.09
• LOG S: -2.97
• 极化表面积: 108.33 Å^2
• 可自由旋转的化学键: 8