N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-phenoxyfuran-2-carboxamide

• ChemBase编号: 653198
• 分子式: C16H14N2O4
• 平均质量: 298.29336
• 单一同位素质量: 298.09535694
• SMILES: c1(C(=O)N(Cc2nocc2)C)oc(cc1)Oc1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Oc1ccccc1)Cc1nocc1
• InChI: InChI=1S/C16H14N2O4/c1-18(11-12-9-10-20-17-12)16(19)14-7-8-15(22-14)21-13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: UHEOYRRLQOGQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-phenoxyfuran-2-carboxamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-phenoxyfuran-2-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-5-phenoxy-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0915534
• LogD (pH = 7.4): 2.0915534
• Log P: 2.0915534
• 摩尔折射率: 78.3472 cm^3
• 极化性: 29.670052 Å^3
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.37
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 5