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

• ChemBase编号: 379357
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)C(=O)C(CC)C)F
• Canonical SMILES: CCC(C(=O)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccccn1)C
• InChI: InChI=1S/C20H21FN2O3/c1-3-12(2)18(24)20(25)23-11-15-9-13-8-14(21)10-16(19(13)26-15)17-6-4-5-7-22-17/h4-8,10,12,15H,3,9,11H2,1-2H3,(H,23,25)
• InChIKey: HMCRGXMMLAUNAK-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}-3-methyl-2-oxopentanamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-2-oxopentanamide
• 别名: N-{[5-fluoro-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 11.806367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8680828
• LogD (pH = 7.4): 3.8724375
• Log P: 3.8725085
• 摩尔折射率: 94.8667 cm^3
• 极化性: 37.836636 Å^3
• 极化表面积: 68.29 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: 1
• Log P: 3.88
• LOG S: -5.45
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5