N-[2-(dimethylamino)ethyl]-6-fluoro-N-[(2-methylphenyl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 745202
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CCN(C)C)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CN(CCN(C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)Cc1ccccc1C)C
• InChI: InChI=1S/C22H24FN3O2/c1-15-6-4-5-7-16(15)14-26(11-10-25(2)3)22(28)19-13-21(27)24-20-9-8-17(23)12-18(19)20/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,27)
• InChIKey: QLZLROLLFSTPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-6-fluoro-N-[(2-methylphenyl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-6-fluoro-N-[(2-methylphenyl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-6-fluoro-N-(2-methylbenzyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.561135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.274003
• LogD (pH = 7.4): 2.0294647
• Log P: 3.12788
• 摩尔折射率: 110.7833 cm^3
• 极化性: 40.937107 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.64
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6