N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 818058
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(C(=O)c1noc(c1)c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C19H16N2O3/c1-2-3-11-21(14-16-10-7-12-23-16)19(22)17-13-18(24-20-17)15-8-5-4-6-9-15/h4-10,12-13H,11,14H2,1H3
• InChIKey: RLZHDWRIGDYNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-but-2-yn-1-yl-N-(2-furylmethyl)-5-phenylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4380934
• LogD (pH = 7.4): 3.4380934
• Log P: 3.4380934
• 摩尔折射率: 91.098 cm^3
• 极化性: 34.672558 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: 3.69
• LOG S: -4.69
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 6