2-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-benzofuran-5-carboxamide

• ChemBase编号: 505979
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(ncnn1C)C(NC(=O)c1cc2cc(oc2cc1)C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1ccc2c(c1)cc(o2)C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)7-15(17-19-10-20-22(17)4)21-18(23)13-5-6-16-14(9-13)8-12(3)24-16/h5-6,8-11,15H,7H2,1-4H3,(H,21,23)
• InChIKey: NVMONYVXDQZGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7469845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7680602
• LogD (pH = 7.4): 2.7681007
• Log P: 2.7681012
• 摩尔折射率: 104.2085 cm^3
• 极化性: 35.785763 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.01
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5