7-fluoro-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 631305
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCc1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C21H18FN3O3/c1-13-15-6-5-7-16(22)20(15)28-19(13)21(26)23-10-14-11-24-25(12-14)17-8-3-4-9-18(17)27-2/h3-9,11-12H,10H2,1-2H3,(H,23,26)
• InChIKey: BUSMQJYRKLTPSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.027008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4354007
• LogD (pH = 7.4): 3.43543
• Log P: 3.4354303
• 摩尔折射率: 103.4468 cm^3
• 极化性: 40.000496 Å^3
• 极化表面积: 69.29 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -6.47
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4