8-fluoro-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]quinoline-2-carboxamide

• ChemBase编号: 541180
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: n1c(C(=O)N(C(Cc2ncccc2C)C)C)ccc2c1c(F)ccc2
• Canonical SMILES: CC(N(C(=O)c1ccc2c(n1)c(F)ccc2)C)Cc1ncccc1C
• InChI: InChI=1S/C20H20FN3O/c1-13-6-5-11-22-18(13)12-14(2)24(3)20(25)17-10-9-15-7-4-8-16(21)19(15)23-17/h4-11,14H,12H2,1-3H3
• InChIKey: ACUZGIPFISVUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.583507
• LogD (pH = 7.4): 3.7108123
• Log P: 3.7127268
• 摩尔折射率: 94.7884 cm^3
• 极化性: 37.261444 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.33
• LOG S: -2.35
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4