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

• ChemBase编号: 429281
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C(=O)(CC(c1c(C)cccc1)c1ccccc1)N(Cc1nocc1)C
• Canonical SMILES: O=C(N(Cc1nocc1)C)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c1-16-8-6-7-11-19(16)20(17-9-4-3-5-10-17)14-21(24)23(2)15-18-12-13-25-22-18/h3-13,20H,14-15H2,1-2H3
• InChIKey: RQGAHEMIOTXIDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.800707
• LogD (pH = 7.4): 3.800707
• Log P: 3.800707
• 摩尔折射率: 98.7994 cm^3
• 极化性: 37.6773 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.93
• LOG S: -4.67
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6