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

• ChemBase编号: 332894
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(cc(no1)C(c1ccccc1)C)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1onc(c1)C(c1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C21H22N2O2/c1-3-23(15-17-10-6-4-7-11-17)21(24)20-14-19(22-25-20)16(2)18-12-8-5-9-13-18/h4-14,16H,3,15H2,1-2H3
• InChIKey: AXZDWPQYVDLUPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.145762
• LogD (pH = 7.4): 4.145762
• Log P: 4.145762
• 摩尔折射率: 99.4984 cm^3
• 极化性: 37.465107 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: 4.06
• LOG S: -4.88
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5