N'-(2-ethoxyphenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpropanediamide

• ChemBase编号: 441752
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C1(CC1)(CN(C(=O)CC(=O)Nc1c(OCC)cccc1)C)CO
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(CC1(CO)CC1)C
• InChI: InChI=1S/C17H24N2O4/c1-3-23-14-7-5-4-6-13(14)18-15(21)10-16(22)19(2)11-17(12-20)8-9-17/h4-7,20H,3,8-12H2,1-2H3,(H,18,21)
• InChIKey: LHGPGLACYHAQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-ethoxyphenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpropanediamide
• IUPAC传统名: N'-(2-ethoxyphenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpropanediamide
• 别名: N'-(2-ethoxyphenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 12.160099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8205377
• LogD (pH = 7.4): 0.8205306
• Log P: 0.8205378
• 摩尔折射率: 88.2073 cm^3
• 极化性: 33.584732 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 1.12
• LOG S: -2.5
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8