N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 458392
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)C2CC2)noc(c1)c1ccccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1noc(c1)c1ccccc1)C1CC1
• InChI: InChI=1S/C21H20N2O3/c1-25-19-10-6-5-9-16(19)14-23(17-11-12-17)21(24)18-13-20(26-22-18)15-7-3-2-4-8-15/h2-10,13,17H,11-12,14H2,1H3
• InChIKey: SQYSRVDXMDKIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-cyclopropyl-N-(2-methoxybenzyl)-5-phenylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6212268
• LogD (pH = 7.4): 3.6212268
• Log P: 3.6212268
• 摩尔折射率: 99.3005 cm^3
• 极化性: 38.857624 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.87
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6