3-methyl-5-propyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 781462
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C22H22N4O2/c1-3-6-16-9-10-20-18(11-16)15(2)21(28-20)22(27)24-12-17-7-4-5-8-19(17)26-14-23-13-25-26/h4-5,7-11,13-14H,3,6,12H2,1-2H3,(H,24,27)
• InChIKey: BUYHVGSUVKSYAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.023046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.166342
• LogD (pH = 7.4): 4.1664376
• Log P: 4.1664386
• 摩尔折射率: 110.1845 cm^3
• 极化性: 42.39311 Å^3
• 极化表面积: 72.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.11
• 极化表面积: 72.95 Å^2