N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methoxyphenyl)-4-oxobutanamide

• ChemBase编号: 313672
• 分子式: C25H23FN2O4
• 平均质量: 434.4595232
• 单一同位素质量: 434.16418545
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)CCC(=O)c1ccc(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccccn1
• InChI: InChI=1S/C25H23FN2O4/c1-31-19-7-5-16(6-8-19)23(29)9-10-24(30)28-15-20-13-17-12-18(26)14-21(25(17)32-20)22-4-2-3-11-27-22/h2-8,11-12,14,20H,9-10,13,15H2,1H3,(H,28,30)
• InChIKey: QMPCQMCJSBMWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methoxyphenyl)-4-oxobutanamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methoxyphenyl)-4-oxobutanamide
• 别名: N-{[5-fluoro-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methoxyphenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.437497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.312203
• LogD (pH = 7.4): 3.3165727
• Log P: 3.3166287
• 摩尔折射率: 116.8919 cm^3
• 极化性: 46.242325 Å^3
• 极化表面积: 77.52 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: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.47
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 7