N-(2-hydroxyethyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 361986
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cn(C)c2c(c1=O)cccc2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H20N2O3S/c1-13-7-8-14(25-13)11-21(9-10-22)19(24)16-12-20(2)17-6-4-3-5-15(17)18(16)23/h3-8,12,22H,9-11H2,1-2H3
• InChIKey: IRFGJVXYWGOVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxoquinoline-3-carboxamide
• 别名: N-(2-hydroxyethyl)-1-methyl-N-[(5-methyl-2-thienyl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6066241
• LogD (pH = 7.4): 2.6066282
• Log P: 2.6066282
• 摩尔折射率: 99.7945 cm^3
• 极化性: 37.126717 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.45
• LOG S: -3.04
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5