6-fluoro-2-oxo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 458672
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: n12c(nnc1CCCCC2)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1nnc2n1CCCCC2)F
• InChI: InChI=1S/C18H20FN5O2/c19-11-5-6-14-12(8-11)13(9-17(25)21-14)18(26)20-10-16-23-22-15-4-2-1-3-7-24(15)16/h5-6,8,13H,1-4,7,9-10H2,(H,20,26)(H,21,25)
• InChIKey: KRIIQHKNCZTPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.3305025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48001468
• LogD (pH = 7.4): 0.48038837
• Log P: 0.48039773
• 摩尔折射率: 95.9064 cm^3
• 极化性: 34.814823 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.37
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3