6-fluoro-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 641245
• 分子式: C14H14FN5O2S
• 平均质量: 335.3566632
• 单一同位素质量: 335.08522393
• SMILES: n1c([nH]nc1)SCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCSc1ncn[nH]1)F
• InChI: InChI=1S/C14H14FN5O2S/c15-8-1-2-11-9(5-8)10(6-12(21)19-11)13(22)16-3-4-23-14-17-7-18-20-14/h1-2,5,7,10H,3-4,6H2,(H,16,22)(H,19,21)(H,17,18,20)
• InChIKey: YDGNKCAVZVZONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.4075127
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.76574314
• LogD (pH = 7.4): 0.48398796
• Log P: 0.7709657
• 摩尔折射率: 86.747 cm^3
• 极化性: 31.439552 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.43
• LOG S: -2.01
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5