N-(1,1-dioxo-1λ6-thian-4-yl)-6-fluoro-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 834234
• 分子式: C16H19FN2O4S
• 平均质量: 354.3964632
• 单一同位素质量: 354.10495632
• SMILES: S1(=O)(=O)CCC(N(C(=O)C2c3c(NC(=O)C2)ccc(c3)F)C)CC1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(C1CCS(=O)(=O)CC1)C)F
• InChI: InChI=1S/C16H19FN2O4S/c1-19(11-4-6-24(22,23)7-5-11)16(21)13-9-15(20)18-14-3-2-10(17)8-12(13)14/h2-3,8,11,13H,4-7,9H2,1H3,(H,18,20)
• InChIKey: BPOZUAHIWBRYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-6-fluoro-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-6-fluoro-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-6-fluoro-N-methyl-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63748187
• LogD (pH = 7.4): -0.6374819
• Log P: -0.6374818
• 摩尔折射率: 88.0878 cm^3
• 极化性: 33.66632 Å^3
• 极化表面积: 83.55 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: -0.43
• LOG S: -2.73
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 2