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

• ChemBase编号: 792362
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1cc(=O)c2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H21N3O2S/c1-12-8-9-25-18(12)16(22(2)3)11-20-19(24)15-10-17(23)13-6-4-5-7-14(13)21-15/h4-10,16H,11H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: MDQMNDKYDKGVFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.417992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1678808
• LogD (pH = 7.4): 2.7868295
• Log P: 2.9355538
• 摩尔折射率: 103.2759 cm^3
• 极化性: 38.016384 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.76
• LOG S: -5.0
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5