N-cyclopropyl-N'-(2,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]propanediamide

• ChemBase编号: 790438
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N(Cc1c(OC)cccc1)C1CC1)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: COc1ccccc1CN(C(=O)CC(=O)Nc1ccc(cc1C)C)C1CC1
• InChI: InChI=1S/C22H26N2O3/c1-15-8-11-19(16(2)12-15)23-21(25)13-22(26)24(18-9-10-18)14-17-6-4-5-7-20(17)27-3/h4-8,11-12,18H,9-10,13-14H2,1-3H3,(H,23,25)
• InChIKey: UGFARCYQJDOPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N'-(2,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]propanediamide
• IUPAC传统名: N-cyclopropyl-N'-(2,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]propanediamide
• 别名: N-cyclopropyl-N'-(2,4-dimethylphenyl)-N-(2-methoxybenzyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.15629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8028033
• LogD (pH = 7.4): 3.8028026
• Log P: 3.8028033
• 摩尔折射率: 107.2501 cm^3
• 极化性: 40.532326 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.96
• LOG S: -4.4
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7