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

• ChemBase编号: 400562
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(cc(no1)CC(c1ccccc1)C)C(=O)NCCc1ccccc1
• Canonical SMILES: CC(c1ccccc1)Cc1noc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H22N2O2/c1-16(18-10-6-3-7-11-18)14-19-15-20(25-23-19)21(24)22-13-12-17-8-4-2-5-9-17/h2-11,15-16H,12-14H2,1H3,(H,22,24)
• InChIKey: MFTRFUYDROYHJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.454432
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0425396
• LogD (pH = 7.4): 4.0425067
• Log P: 4.0425406
• 摩尔折射率: 99.1832 cm^3
• 极化性: 37.391674 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -6.14
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 7