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

• ChemBase编号: 616435
• 分子式: C11H13N3O4
• 平均质量: 251.23862
• 单一同位素质量: 251.09060591
• SMILES: c1(C(=O)N(Cc2nnc(o2)C)C)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C11H13N3O4/c1-7-12-13-9(17-7)6-14(2)11(15)8-4-5-10(16-3)18-8/h4-5H,6H2,1-3H3
• InChIKey: WRMYCKIUAFNSTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.83475137
• LogD (pH = 7.4): -0.83475137
• Log P: -0.83475137
• 摩尔折射率: 62.3431 cm^3
• 极化性: 22.889553 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.73
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 4