N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 586394
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(C(Cc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)CC(=O)Nc1ccc(cc1)C)C)C
• InChI: InChI=1S/C21H26N2O3/c1-15-9-11-18(12-10-15)22-20(24)14-21(25)23(3)16(2)13-17-7-5-6-8-19(17)26-4/h5-12,16H,13-14H2,1-4H3,(H,22,24)
• InChIKey: YZHVKXKSNWAPOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-N'-(4-methylphenyl)propanediamide
• 别名: N-[2-(2-methoxyphenyl)-1-methylethyl]-N-methyl-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.166587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5290537
• LogD (pH = 7.4): 3.529053
• Log P: 3.5290537
• 摩尔折射率: 104.1715 cm^3
• 极化性: 39.498306 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: 3.46
• LOG S: -4.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7