N-(1-phenylcyclopropyl)-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 716997
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c1(C(=O)NC2(CC2)c2ccccc2)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cc1noc(c1)C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C22H22N2O2/c1-16(17-8-4-2-5-9-17)14-19-15-20(26-24-19)21(25)23-22(12-13-22)18-10-6-3-7-11-18/h2-11,15-16H,12-14H2,1H3,(H,23,25)
• InChIKey: VGLWTWLOXJFXCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylcyclopropyl)-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(1-phenylcyclopropyl)-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-(1-phenylcyclopropyl)-3-(2-phenylpropyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.243866
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.143212
• LogD (pH = 7.4): 4.143207
• Log P: 4.143213
• 摩尔折射率: 101.529 cm^3
• 极化性: 38.50068 Å^3
• 极化表面积: 55.13 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: 1
• Log P: 4.57
• LOG S: -6.2
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6