6-fluoro-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 496677
• 分子式: C17H19FN4O2S
• 平均质量: 362.4217632
• 单一同位素质量: 362.12127509
• SMILES: c12C(C(=O)NCCSCc3c(nc[nH]3)C)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCSCc1[nH]cnc1C)F
• InChI: InChI=1S/C17H19FN4O2S/c1-10-15(21-9-20-10)8-25-5-4-19-17(24)13-7-16(23)22-14-3-2-11(18)6-12(13)14/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: OZEXZDPOFMXPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.673893
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.2899185
• LogD (pH = 7.4): 0.43946585
• Log P: 0.48885685
• 摩尔折射率: 96.7266 cm^3
• 极化性: 35.85299 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.28
• LOG S: -3.39
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6