N-[2-(dimethylamino)ethyl]-N-ethyl-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 840567
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(C(=O)N(CCN(C)C)CC)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: CCN(C(=O)c1cc(C)nc2c1ccc(c2)F)CCN(C)C
• InChI: InChI=1S/C17H22FN3O/c1-5-21(9-8-20(3)4)17(22)15-10-12(2)19-16-11-13(18)6-7-14(15)16/h6-7,10-11H,5,8-9H2,1-4H3
• InChIKey: OOXSEAKIYPNAEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7770436
• LogD (pH = 7.4): 0.97946894
• Log P: 2.0784175
• 摩尔折射率: 86.4267 cm^3
• 极化性: 33.765167 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.99
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5