N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 439912
• 分子式: C23H20FN5O2
• 平均质量: 417.4356032
• 单一同位素质量: 417.16010313
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1cc2nc[nH]c2cc1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1ccc2c(c1)nc[nH]2)F)C
• InChI: InChI=1S/C23H20FN5O2/c1-12-9-25-13(2)21(29-12)16-4-5-18(24)17-8-15(31-22(16)17)10-26-23(30)14-3-6-19-20(7-14)28-11-27-19/h3-7,9,11,15H,8,10H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: GRDNGWPYZPQYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.758689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9827591
• LogD (pH = 7.4): 2.0792553
• Log P: 2.0806987
• 摩尔折射率: 112.3254 cm^3
• 极化性: 44.87979 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 3.57
• LOG S: -6.22
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4