3,6-dimethyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 680071
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC(c1n(cnn1)C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C16H18N4O2/c1-9-5-6-12-10(2)14(22-13(12)7-9)16(21)18-11(3)15-19-17-8-20(15)4/h5-8,11H,1-4H3,(H,18,21)
• InChIKey: NUERAPWXMQAJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.00998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6645695
• LogD (pH = 7.4): 1.6646862
• Log P: 1.6646876
• 摩尔折射率: 85.3353 cm^3
• 极化性: 32.044598 Å^3

Provided by Chembridge

• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.33