N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 787812
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c12c(c(C(=O)NCC(c3occc3)N(CC)CC)cc(n1)C)ccc(c2)F
• Canonical SMILES: CCN(C(c1ccco1)CNC(=O)c1cc(C)nc2c1ccc(c2)F)CC
• InChI: InChI=1S/C21H24FN3O2/c1-4-25(5-2)19(20-7-6-10-27-20)13-23-21(26)17-11-14(3)24-18-12-15(22)8-9-16(17)18/h6-12,19H,4-5,13H2,1-3H3,(H,23,26)
• InChIKey: BHARSFMAKWUTPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-[2-(diethylamino)-2-(2-furyl)ethyl]-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.021623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56596756
• LogD (pH = 7.4): 2.3337004
• Log P: 3.0560362
• 摩尔折射率: 102.9523 cm^3
• 极化性: 40.220905 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.06
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7