6-fluoro-N-methyl-2-oxo-N-(quinoxalin-6-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 516555
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: C1(C(=O)N(Cc2cc3nccnc3cc2)C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1ccc2c(c1)nccn2)C)F
• InChI: InChI=1S/C20H17FN4O2/c1-25(11-12-2-4-17-18(8-12)23-7-6-22-17)20(27)15-10-19(26)24-16-5-3-13(21)9-14(15)16/h2-9,15H,10-11H2,1H3,(H,24,26)
• InChIKey: LOBBOQUYDHKULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-2-oxo-N-(quinoxalin-6-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-2-oxo-N-(quinoxalin-6-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-2-oxo-N-(6-quinoxalinylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5727155
• LogD (pH = 7.4): 1.5727795
• Log P: 1.5727805
• 摩尔折射率: 98.2628 cm^3
• 极化性: 38.023865 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.22
• LOG S: -2.9
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3