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

• ChemBase编号: 602317
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C(=O)(CC(c1ccc(cc1)OC)c1ccccc1)N(Cc1nocc1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C21H22N2O3/c1-23(15-18-12-13-26-22-18)21(24)14-20(16-6-4-3-5-7-16)17-8-10-19(25-2)11-9-17/h3-13,20H,14-15H2,1-2H3
• InChIKey: LUQMKBFWNYIXCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1296144
• LogD (pH = 7.4): 3.1296146
• Log P: 3.1296146
• 摩尔折射率: 100.2214 cm^3
• 极化性: 38.424595 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 2.4
• LOG S: -3.69
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6