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

• ChemBase编号: 322315
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(cc(oc1C)C(C)C)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C13H17N3O3/c1-7(2)11-5-10(8(3)18-11)13(17)14-6-12-16-15-9(4)19-12/h5,7H,6H2,1-4H3,(H,14,17)
• InChIKey: XSVKZDIBGXHMQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.163575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3765695
• LogD (pH = 7.4): 0.3765695
• Log P: 0.3765696
• 摩尔折射率: 71.1474 cm^3
• 极化性: 25.643286 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.92
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3