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

• ChemBase编号: 588958
• 分子式: C26H26FN3O4
• 平均质量: 463.5007432
• 单一同位素质量: 463.19073455
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)CCC(=O)c1ccc(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C26H26FN3O4/c1-15-13-28-16(2)25(30-15)20-8-9-22(27)21-12-19(34-26(20)21)14-29-24(32)11-10-23(31)17-4-6-18(33-3)7-5-17/h4-9,13,19H,10-12,14H2,1-3H3,(H,29,32)
• InChIKey: MCPUDRRWAFHLKD-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}-4-(4-methoxyphenyl)-4-oxobutanamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methoxyphenyl)-4-oxobutanamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methoxyphenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.408741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3616786
• LogD (pH = 7.4): 2.3616962
• Log P: 2.3616965
• 摩尔折射率: 123.918 cm^3
• 极化性: 48.88591 Å^3
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.81
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 7