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

• ChemBase编号: 791025
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1cc(=O)c(co1)OC)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C14H18N4O4/c1-9(2)18-8-15-16-13(18)6-17(3)14(20)11-5-10(19)12(21-4)7-22-11/h5,7-9H,6H2,1-4H3
• InChIKey: BSCANHPUJPRLIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-4-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4H-pyran-2-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-5-methoxy-N-methyl-4-oxopyran-2-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-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): -0.5591168
• LogD (pH = 7.4): -0.55900586
• Log P: -0.5590044
• 摩尔折射率: 82.7497 cm^3
• 极化性: 29.836704 Å^3
• 极化表面积: 86.55 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: 6
• 质子供体: 0
• Log P: -1.06
• LOG S: -1.84
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5