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

• ChemBase编号: 330500
• 分子式: C15H16FN5O2
• 平均质量: 317.3182432
• 单一同位素质量: 317.128803
• SMILES: n1nc(cn1CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCn1nnc(c1)C)F
• InChI: InChI=1S/C15H16FN5O2/c1-9-8-21(20-19-9)5-4-17-15(23)12-7-14(22)18-13-3-2-10(16)6-11(12)13/h2-3,6,8,12H,4-5,7H2,1H3,(H,17,23)(H,18,22)
• InChIKey: FRISRXXAPJKIAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7829075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2788685
• LogD (pH = 7.4): 0.27887377
• Log P: 0.278874
• 摩尔折射率: 93.302 cm^3
• 极化性: 30.124035 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.0
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4