5-ethoxy-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 494667
• 分子式: C12H15N3O4
• 平均质量: 265.2652
• 单一同位素质量: 265.10625598
• SMILES: n1c(noc1C)CN(C(=O)c1oc(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(o1)C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C12H15N3O4/c1-4-17-11-6-5-9(18-11)12(16)15(3)7-10-13-8(2)19-14-10/h5-6H,4,7H2,1-3H3
• InChIKey: YIHCLZDAIGGPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-ethoxy-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]furan-2-carboxamide
• 别名: 5-ethoxy-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-furamide

理论计算性质

Provided by Chembridge

• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.29

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6309818
• LogD (pH = 7.4): 0.6309818
• Log P: 0.6309818
• 摩尔折射率: 66.9659 cm^3
• 极化性: 24.705519 Å^3
• 极化表面积: 81.6 Å^2