4-fluoro-3-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 608083
• 分子式: C15H14FN3O3S
• 平均质量: 335.3533632
• 单一同位素质量: 335.07399054
• SMILES: S(=O)(=O)(c1cc(C(=O)N2Cc3c(CC2)nccc3)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCc2c(C1)cccn2)S(=O)(=O)N
• InChI: InChI=1S/C15H14FN3O3S/c16-13-4-3-11(23(17,21)22)8-12(13)15(20)19-7-5-14-10(9-19)2-1-6-18-14/h1-4,6,8H,5,7,9H2,(H2,17,21,22)
• InChIKey: GPOKHVIZWSOFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-4-fluorobenzenesulfonamide
• 别名: 3-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.549267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5736224
• LogD (pH = 7.4): 0.5934702
• Log P: 0.5964836
• 摩尔折射率: 82.4916 cm^3
• 极化性: 31.698196 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.0
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 2