N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 632055
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(noc(c1)CNC(=O)CC(=O)Nc1ccc(cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CNC(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H21N3O4/c1-14-7-9-15(10-8-14)23-21(26)12-20(25)22-13-16-11-18(24-28-16)17-5-3-4-6-19(17)27-2/h3-11H,12-13H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: YHWIXWBUMYQPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-N'-(4-methylphenyl)propanediamide
• 别名: N-{[3-(2-methoxyphenyl)isoxazol-5-yl]methyl}-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.954681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9177632
• LogD (pH = 7.4): 2.9177623
• Log P: 2.9177635
• 摩尔折射率: 106.1847 cm^3
• 极化性: 40.911076 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.79
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7