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

• ChemBase编号: 364772
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: n1c(cco1)CNC(=O)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1nocc1
• InChI: InChI=1S/C20H20N2O3/c1-24-18-9-7-16(8-10-18)19(15-5-3-2-4-6-15)13-20(23)21-14-17-11-12-25-22-17/h2-12,19H,13-14H2,1H3,(H,21,23)
• InChIKey: BFHWDHPMIWVPLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.810686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9059384
• LogD (pH = 7.4): 2.9059384
• Log P: 2.9059384
• 摩尔折射率: 95.3247 cm^3
• 极化性: 36.58322 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 2.38
• LOG S: -4.22
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6