N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methyl-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 489813
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(Cc1cc(c(cc1)OC)OCC)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN(C(=O)CC(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C21H26N2O4/c1-5-27-19-12-16(8-11-18(19)26-4)14-23(3)21(25)13-20(24)22-17-9-6-15(2)7-10-17/h6-12H,5,13-14H2,1-4H3,(H,22,24)
• InChIKey: YHQHNFVCZNQNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methyl-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methyl-N'-(4-methylphenyl)propanediamide
• 别名: N-(3-ethoxy-4-methoxybenzyl)-N-methyl-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.162816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.022954
• LogD (pH = 7.4): 3.0229533
• Log P: 3.022954
• 摩尔折射率: 106.2095 cm^3
• 极化性: 40.17641 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.03
• LOG S: -4.49
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8