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

• ChemBase编号: 314612
• 分子式: C24H21FN4O2
• 平均质量: 416.4475432
• 单一同位素质量: 416.16485415
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)c1cc2[nH]ccc2cc1)c1nc(cnc1C)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1nc(C)cnc1C)CNC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C24H21FN4O2/c1-13-11-27-14(2)22(29-13)20-10-18(25)7-17-8-19(31-23(17)20)12-28-24(30)16-4-3-15-5-6-26-21(15)9-16/h3-7,9-11,19,26H,8,12H2,1-2H3,(H,28,30)
• InChIKey: FJGYYNFBOXMRDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.71559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.893186
• LogD (pH = 7.4): 2.8932023
• Log P: 2.8932025
• 摩尔折射率: 114.5014 cm^3
• 极化性: 45.771725 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 3.76
• LOG S: -6.8
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4