N-({7-[4-(2-fluorophenyl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

• ChemBase编号: 448375
• 分子式: C24H24FN3O3S
• 平均质量: 453.5290632
• 单一同位素质量: 453.15224086
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3ccc(c4c(F)cccc4)cc3)CC2)cnc1C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C)c1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C24H24FN3O3S/c1-16-22(14-27-32(2,30)31)20-11-12-28(15-19(20)13-26-16)24(29)18-9-7-17(8-10-18)21-5-3-4-6-23(21)25/h3-10,13,27H,11-12,14-15H2,1-2H3
• InChIKey: IVUDMRKVIZZRCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(2-fluorophenyl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({7-[4-(2-fluorophenyl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• 别名: N-({7-[(2'-fluoro-4-biphenylyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.620017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0095885
• LogD (pH = 7.4): 2.1759956
• Log P: 2.1788788
• 摩尔折射率: 122.1574 cm^3
• 极化性: 48.00126 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.84
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4