N-methyl-5-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 756689
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: n1nc(cn1Cc1oc(C(=O)NC)cc1)C1COCC1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1nnc(c1)C1COCC1
• InChI: InChI=1S/C13H16N4O3/c1-14-13(18)12-3-2-10(20-12)6-17-7-11(15-16-17)9-4-5-19-8-9/h2-3,7,9H,4-6,8H2,1H3,(H,14,18)
• InChIKey: PUAZKBJDZXQDIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]methyl}furan-2-carboxamide
• 别名: N-methyl-5-{[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.071728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06297884
• LogD (pH = 7.4): 0.06298191
• Log P: 0.06298204
• 摩尔折射率: 82.7617 cm^3
• 极化性: 26.526085 Å^3
• 极化表面积: 82.18 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: -1.0
• LOG S: -1.67
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4