N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(furan-2-yl)-N-methyl-2-oxoacetamide

• ChemBase编号: 674833
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: C(=O)(C(=O)N(Cc1onc(c1)CC)C)c1occc1
• Canonical SMILES: CCc1noc(c1)CN(C(=O)C(=O)c1ccco1)C
• InChI: InChI=1S/C13H14N2O4/c1-3-9-7-10(19-14-9)8-15(2)13(17)12(16)11-5-4-6-18-11/h4-7H,3,8H2,1-2H3
• InChIKey: SMMMRHAHKRGDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(furan-2-yl)-N-methyl-2-oxoacetamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(furan-2-yl)-N-methyl-2-oxoacetamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-2-(2-furyl)-N-methyl-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.032066
• LogD (pH = 7.4): 1.0320692
• Log P: 1.0320693
• 摩尔折射率: 67.4127 cm^3
• 极化性: 25.105537 Å^3
• 极化表面积: 76.55 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: 0.02
• LOG S: -2.44
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 5