N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 386142
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: c1(C(=O)N(Cc2noc(c2)c2ccccc2)C)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cc1noc(c1)C(=O)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C24H23N3O3/c1-17(18-9-5-3-6-10-18)13-20-14-23(30-25-20)24(28)27(2)16-21-15-22(29-26-21)19-11-7-4-8-12-19/h3-12,14-15,17H,13,16H2,1-2H3
• InChIKey: RQOSZQJZUNSKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]-3-(2-phenylpropyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9907982
• LogD (pH = 7.4): 3.9907994
• Log P: 3.9907994
• 摩尔折射率: 115.2584 cm^3
• 极化性: 44.32527 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.98
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 7