N-{[1-(methoxymethyl)cyclopropyl]methyl}-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 474404
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C1(CC1)(CNC(=O)CC(=O)Nc1ccc(cc1)C)COC
• Canonical SMILES: COCC1(CNC(=O)CC(=O)Nc2ccc(cc2)C)CC1
• InChI: InChI=1S/C16H22N2O3/c1-12-3-5-13(6-4-12)18-15(20)9-14(19)17-10-16(7-8-16)11-21-2/h3-6H,7-11H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: OLUXLEMWXKJLLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-N'-(4-methylphenyl)propanediamide
• 别名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.216566
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5542729
• LogD (pH = 7.4): 1.5542723
• Log P: 1.5542729
• 摩尔折射率: 81.8912 cm^3
• 极化性: 31.044619 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.77
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7