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

• ChemBase编号: 795124
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(CC(=O)NC(COc1c(C)cccc1)C)Nc1ccc(cc1)C
• Canonical SMILES: CC(NC(=O)CC(=O)Nc1ccc(cc1)C)COc1ccccc1C
• InChI: InChI=1S/C20H24N2O3/c1-14-8-10-17(11-9-14)22-20(24)12-19(23)21-16(3)13-25-18-7-5-4-6-15(18)2/h4-11,16H,12-13H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: PUJGIPWPBYHORS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.201896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6073854
• LogD (pH = 7.4): 3.607385
• Log P: 3.6073854
• 摩尔折射率: 99.0374 cm^3
• 极化性: 37.582504 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 3.75
• LOG S: -4.88
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7