N-[(2,5-dimethoxyphenyl)methyl]-N'-(3,5-dimethylphenyl)propanediamide

• ChemBase编号: 848993
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(CC(=O)NCc1c(ccc(c1)OC)OC)Nc1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1CNC(=O)CC(=O)Nc1cc(C)cc(c1)C)OC
• InChI: InChI=1S/C20H24N2O4/c1-13-7-14(2)9-16(8-13)22-20(24)11-19(23)21-12-15-10-17(25-3)5-6-18(15)26-4/h5-10H,11-12H2,1-4H3,(H,21,23)(H,22,24)
• InChIKey: HKRGRJWGHTZLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethoxyphenyl)methyl]-N'-(3,5-dimethylphenyl)propanediamide
• IUPAC传统名: N-[(2,5-dimethoxyphenyl)methyl]-N'-(3,5-dimethylphenyl)propanediamide
• 别名: N-(2,5-dimethoxybenzyl)-N'-(3,5-dimethylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.150331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9558914
• LogD (pH = 7.4): 2.9558907
• Log P: 2.9558914
• 摩尔折射率: 101.6054 cm^3
• 极化性: 38.258972 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.44
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7