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

• ChemBase编号: 762753
• 分子式: C26H25FN4O2
• 平均质量: 444.5007032
• 单一同位素质量: 444.19615428
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)Cc1c([nH]c2c1cccc2)C)F
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C26H25FN4O2/c1-14-12-28-16(3)25(30-14)19-8-9-22(27)21-10-17(33-26(19)21)13-29-24(32)11-20-15(2)31-23-7-5-4-6-18(20)23/h4-9,12,17,31H,10-11,13H2,1-3H3,(H,29,32)
• InChIKey: MEDZCVQQPGGUAB-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}-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.8496065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0729113
• LogD (pH = 7.4): 3.072929
• Log P: 3.0729291
• 摩尔折射率: 123.7025 cm^3
• 极化性: 49.5893 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 4.01
• LOG S: -7.04
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5