3-ethyl-N-(furan-3-ylmethyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 763892
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: c1(C(=O)N(Cc2cocc2)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N(Cc1cocc1)C)C
• InChI: InChI=1S/C13H16N2O3/c1-4-11-12(9(2)18-14-11)13(16)15(3)7-10-5-6-17-8-10/h5-6,8H,4,7H2,1-3H3
• InChIKey: RCUONUYDNLTXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-(furan-3-ylmethyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-N-(furan-3-ylmethyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-N-(3-furylmethyl)-N,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5319626
• LogD (pH = 7.4): 1.5319695
• Log P: 1.5319697
• 摩尔折射率: 67.8659 cm^3
• 极化性: 24.714743 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.6
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4