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

• ChemBase编号: 349278
• 分子式: C23H21F2N3O3S
• 平均质量: 457.4929464
• 单一同位素质量: 457.12716899
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3c(cc(cc3)F)F)CC2)cnc1C)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C23H21F2N3O3S/c1-15-21(13-27-32(30,31)18-5-3-2-4-6-18)19-9-10-28(14-16(19)12-26-15)23(29)20-8-7-17(24)11-22(20)25/h2-8,11-12,27H,9-10,13-14H2,1H3
• InChIKey: DFRDBEJJQPEGLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1705475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6196105
• LogD (pH = 7.4): 2.7855859
• Log P: 2.7888815
• 摩尔折射率: 117.3866 cm^3
• 极化性: 44.526802 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: 2.96
• LOG S: -5.6
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4