N-(furan-2-ylmethyl)-3-(1-phenylethyl)-N-(prop-2-yn-1-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 339457
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: c1(cc(no1)C(c1ccccc1)C)C(=O)N(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(C(=O)c1onc(c1)C(c1ccccc1)C)Cc1ccco1
• InChI: InChI=1S/C20H18N2O3/c1-3-11-22(14-17-10-7-12-24-17)20(23)19-13-18(21-25-19)15(2)16-8-5-4-6-9-16/h1,4-10,12-13,15H,11,14H2,2H3
• InChIKey: ZYDPGRSBGHEFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-(1-phenylethyl)-N-(prop-2-yn-1-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-(1-phenylethyl)-N-(prop-2-yn-1-yl)-1,2-oxazole-5-carboxamide
• 别名: N-(2-furylmethyl)-3-(1-phenylethyl)-N-2-propyn-1-yl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0772836
• LogD (pH = 7.4): 3.0772839
• Log P: 3.0772839
• 摩尔折射率: 94.7209 cm^3
• 极化性: 35.081722 Å^3
• 极化表面积: 59.48 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: 3.53
• LOG S: -4.5
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 7