7-fluoro-3-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 482432
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1oc2c(c1C)cccc2F)C
• InChI: InChI=1S/C18H20FN3O2/c1-11(2)9-22-10-20-7-13(22)8-21-18(23)16-12(3)14-5-4-6-15(19)17(14)24-16/h4-7,10-11H,8-9H2,1-3H3,(H,21,23)
• InChIKey: HBDFQTFGPJKMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.138011
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3015318
• LogD (pH = 7.4): 2.7442703
• Log P: 2.7767935
• 摩尔折射率: 90.0951 cm^3
• 极化性: 34.51144 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.41
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5