2-fluoro-N-{[3-methyl-7-(2-phenoxyacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}benzamide

• ChemBase编号: 335313
• 分子式: C25H24FN3O3
• 平均质量: 433.4747632
• 单一同位素质量: 433.18016986
• SMILES: N1(C(=O)COc2ccccc2)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)COc1ccccc1
• InChI: InChI=1S/C25H24FN3O3/c1-17-22(14-28-25(31)21-9-5-6-10-23(21)26)20-11-12-29(15-18(20)13-27-17)24(30)16-32-19-7-3-2-4-8-19/h2-10,13H,11-12,14-16H2,1H3,(H,28,31)
• InChIKey: BQTVTYGCOMBVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[3-methyl-7-(2-phenoxyacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}benzamide
• IUPAC传统名: 2-fluoro-N-{[3-methyl-7-(2-phenoxyacetyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}benzamide
• 别名: 2-fluoro-N-{[3-methyl-7-(phenoxyacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.173806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3827016
• LogD (pH = 7.4): 2.5508442
• Log P: 2.553518
• 摩尔折射率: 119.3823 cm^3
• 极化性: 45.083385 Å^3
• 极化表面积: 71.53 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: 2.4
• LOG S: -5.39
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6