N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 365155
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: c1(noc(c1)C)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1noc(c1)C)C
• InChI: InChI=1S/C13H19N5O3/c1-9-7-11(17-21-9)13(19)15-10(2)12-16-14-8-18(12)5-4-6-20-3/h7-8,10H,4-6H2,1-3H3,(H,15,19)
• InChIKey: QJXPAQJUGKPGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.385554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47844982
• LogD (pH = 7.4): -0.47834373
• Log P: -0.47833836
• 摩尔折射率: 78.6629 cm^3
• 极化性: 28.23586 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.85
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7