N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 424666
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc(=O)c2c([nH]1)cccc2)Cc1sccc1C)C
• InChI: InChI=1S/C20H23N3O2S/c1-14-8-11-26-19(14)13-23(10-9-22(2)3)20(25)17-12-18(24)15-6-4-5-7-16(15)21-17/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,24)
• InChIKey: SLPAKXXSETVPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.393644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1473978
• LogD (pH = 7.4): 2.8155203
• Log P: 3.0114105
• 摩尔折射率: 108.5024 cm^3
• 极化性: 39.856247 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: 1.73
• LOG S: -3.37
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6