2-(4-methylphenoxymethyl)-N-(4H-1,2,4-triazol-4-yl)furan-3-carboxamide

• ChemBase编号: 358881
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c1(C(=O)Nn2cnnc2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)Nn1cnnc1
• InChI: InChI=1S/C15H14N4O3/c1-11-2-4-12(5-3-11)22-8-14-13(6-7-21-14)15(20)18-19-9-16-17-10-19/h2-7,9-10H,8H2,1H3,(H,18,20)
• InChIKey: DXOLYDDCOAZKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxymethyl)-N-(4H-1,2,4-triazol-4-yl)furan-3-carboxamide
• IUPAC传统名: 2-(4-methylphenoxymethyl)-N-(1,2,4-triazol-4-yl)furan-3-carboxamide
• 别名: 2-[(4-methylphenoxy)methyl]-N-4H-1,2,4-triazol-4-yl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.2418995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63035715
• LogD (pH = 7.4): 0.63038975
• Log P: 0.63039577
• 摩尔折射率: 82.684 cm^3
• 极化性: 29.66866 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.67
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5