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

• ChemBase编号: 575742
• 分子式: C19H15FN4O2
• 平均质量: 350.3464032
• 单一同位素质量: 350.11790396
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C19H15FN4O2/c1-12-14-6-4-7-15(20)18(14)26-17(12)19(25)22-9-13-5-2-3-8-16(13)24-11-21-10-23-24/h2-8,10-11H,9H2,1H3,(H,22,25)
• InChIKey: XJBBBPWVBPZEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.106061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9064848
• LogD (pH = 7.4): 2.9065807
• Log P: 2.906582
• 摩尔折射率: 96.1577 cm^3
• 极化性: 36.59735 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: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.23
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4