5-methoxy-N-methyl-4-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4H-pyran-2-carboxamide

• ChemBase编号: 707027
• 分子式: C14H17N3O5
• 平均质量: 307.30188
• 单一同位素质量: 307.11682066
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1cc(=O)c(co1)OC)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C14H17N3O5/c1-8(2)13-15-12(16-22-13)6-17(3)14(19)10-5-9(18)11(20-4)7-21-10/h5,7-8H,6H2,1-4H3
• InChIKey: NYAJFWZIPQVETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-4-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4H-pyran-2-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-methoxy-N-methyl-4-oxopyran-2-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-methoxy-N-methyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1426904
• LogD (pH = 7.4): 1.1426904
• Log P: 1.1426904
• 摩尔折射率: 79.9565 cm^3
• 极化性: 29.062456 Å^3
• 极化表面积: 94.76 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: 7
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.17
• 极化表面积: 98.67 Å^2
• 可自由旋转的化学键: 5