N-(2,4-dimethylphenyl)-N'-[(4-methoxyphenyl)methyl]-N'-(prop-2-yn-1-yl)propanediamide

• ChemBase编号: 516811
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C(=O)(CC(=O)Nc1c(cc(cc1)C)C)N(Cc1ccc(cc1)OC)CC#C
• Canonical SMILES: C#CCN(C(=O)CC(=O)Nc1ccc(cc1C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H24N2O3/c1-5-12-24(15-18-7-9-19(27-4)10-8-18)22(26)14-21(25)23-20-11-6-16(2)13-17(20)3/h1,6-11,13H,12,14-15H2,2-4H3,(H,23,25)
• InChIKey: UIKMPAHROCWJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-N'-[(4-methoxyphenyl)methyl]-N'-(prop-2-yn-1-yl)propanediamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-N'-[(4-methoxyphenyl)methyl]-N'-(prop-2-yn-1-yl)propanediamide
• 别名: N'-(2,4-dimethylphenyl)-N-(4-methoxybenzyl)-N-prop-2-yn-1-ylmalonamide

理论计算性质

JChem

• Acid pKa: 13.128397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.565322
• LogD (pH = 7.4): 3.565321
• Log P: 3.565322
• 摩尔折射率: 107.6191 cm^3
• 极化性: 40.163517 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: 3.21
• LOG S: -4.6
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8