N-(1,1-dioxo-1λ6-thian-4-yl)-8-fluoro-N-methylquinoline-2-carboxamide

• ChemBase编号: 848496
• 分子式: C16H17FN2O3S
• 平均质量: 336.3811832
• 单一同位素质量: 336.09439163
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2nc3c(F)cccc3cc2)C)CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(n1)c(F)ccc2)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H17FN2O3S/c1-19(12-7-9-23(21,22)10-8-12)16(20)14-6-5-11-3-2-4-13(17)15(11)18-14/h2-6,12H,7-10H2,1H3
• InChIKey: UTLUAEHITOWGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-8-fluoro-N-methylquinoline-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-8-fluoro-N-methylquinoline-2-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-8-fluoro-N-methyl-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7974885
• LogD (pH = 7.4): 0.7974885
• Log P: 0.7974885
• 摩尔折射率: 84.5255 cm^3
• 极化性: 33.968826 Å^3
• 极化表面积: 67.34 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: 0
• Log P: 0.05
• LOG S: -3.01
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 2