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

• ChemBase编号: 858844
• 分子式: C26H25FN4O2
• 平均质量: 444.5007032
• 单一同位素质量: 444.19615428
• SMILES: c12c(cc(c3nc(cnc3C)C)cc2F)CC(O1)CNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCC1Cc2c(O1)c(F)cc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C26H25FN4O2/c1-15-12-28-16(2)25(31-15)18-9-19-10-20(33-26(19)22(27)11-18)14-30-24(32)8-7-17-13-29-23-6-4-3-5-21(17)23/h3-6,9,11-13,20,29H,7-8,10,14H2,1-2H3,(H,30,32)
• InChIKey: JCAUICODXARSQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7708235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3179064
• LogD (pH = 7.4): 3.3179362
• Log P: 3.3179364
• 摩尔折射率: 123.1538 cm^3
• 极化性: 49.667114 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.93
• LOG S: -7.08
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6