N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 431310
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)c1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H16N4O2/c1-13-16-7-2-3-8-17(16)25-18(13)10-20-19(24)14-5-4-6-15(9-14)23-11-21-22-12-23/h2-9,11-12H,10H2,1H3,(H,20,24)
• InChIKey: ORRLAGYBLCLLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.992652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1671581
• LogD (pH = 7.4): 2.1672924
• Log P: 2.167294
• 摩尔折射率: 106.5701 cm^3
• 极化性: 36.942432 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.16
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4