6-fluoro-N-(furan-2-ylmethyl)-2-oxo-N-(prop-2-yn-1-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 657760
• 分子式: C18H15FN2O3
• 平均质量: 326.3217032
• 单一同位素质量: 326.10667057
• SMILES: C1(C(=O)N(Cc2occc2)CC#C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: C#CCN(C(=O)C1CC(=O)Nc2c1cc(F)cc2)Cc1ccco1
• InChI: InChI=1S/C18H15FN2O3/c1-2-7-21(11-13-4-3-8-24-13)18(23)15-10-17(22)20-16-6-5-12(19)9-14(15)16/h1,3-6,8-9,15H,7,10-11H2,(H,20,22)
• InChIKey: DQXHOXIIIYRRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-(furan-2-ylmethyl)-2-oxo-N-(prop-2-yn-1-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-(furan-2-ylmethyl)-2-oxo-N-(prop-2-yn-1-yl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-(2-furylmethyl)-2-oxo-N-prop-2-yn-1-yl-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.933329
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5352776
• LogD (pH = 7.4): 1.5352775
• Log P: 1.5352776
• 摩尔折射率: 86.8415 cm^3
• 极化性: 31.8208 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.5
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5