6-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 780155
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)C1c3c(NC(=O)C1)ccc(c3)F)C2)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)N)F
• InChI: InChI=1S/C19H19FN4O3/c1-23-15(18(21)26)6-10-4-5-24(9-16(10)23)19(27)13-8-17(25)22-14-3-2-11(20)7-12(13)14/h2-3,6-7,13H,4-5,8-9H2,1H3,(H2,21,26)(H,22,25)
• InChIKey: MUXOQEMFPAOPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.905914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28103888
• LogD (pH = 7.4): 0.28103906
• Log P: 0.28103915
• 摩尔折射率: 98.6689 cm^3
• 极化性: 35.824516 Å^3
• 极化表面积: 97.43 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: 3
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.72
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 2