3-(4-methylphenyl)-N-(1,2-oxazol-3-ylmethyl)-3-phenylpropanamide

• ChemBase编号: 480143
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: n1c(cco1)CNC(=O)CC(c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1nocc1
• InChI: InChI=1S/C20H20N2O2/c1-15-7-9-17(10-8-15)19(16-5-3-2-4-6-16)13-20(23)21-14-18-11-12-24-22-18/h2-12,19H,13-14H2,1H3,(H,21,23)
• InChIKey: WGUXWSSZXFZNDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-N-(1,2-oxazol-3-ylmethyl)-3-phenylpropanamide
• IUPAC传统名: 3-(4-methylphenyl)-N-(1,2-oxazol-3-ylmethyl)-3-phenylpropanamide
• 别名: N-(isoxazol-3-ylmethyl)-3-(4-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.036501
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.577031
• LogD (pH = 7.4): 3.577031
• Log P: 3.5770311
• 摩尔折射率: 93.9027 cm^3
• 极化性: 35.83357 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.07
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6