6-methoxy-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 737202
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)N(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N(Cc1sccc1C)CC(C)C
• InChI: InChI=1S/C21H24N2O3S/c1-13(2)11-23(12-19-14(3)7-8-27-19)21(25)17-10-22-18-6-5-15(26-4)9-16(18)20(17)24/h5-10,13H,11-12H2,1-4H3,(H,22,24)
• InChIKey: MPZNGOLCMKWJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 6-methoxy-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-isobutyl-6-methoxy-N-[(3-methyl-2-thienyl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7544775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4126797
• LogD (pH = 7.4): 4.265437
• Log P: 4.4149904
• 摩尔折射率: 109.4597 cm^3
• 极化性: 40.853756 Å^3
• 极化表面积: 58.64 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: 2.66
• LOG S: -4.27
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6