N-(butan-2-yl)-6-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 451830
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: c1(C(=O)N(Cc2cscc2)C(CC)C)c(=O)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: CCC(N(C(=O)c1c[nH]c2c(c1=O)cc(cc2)C)Cc1cscc1)C
• InChI: InChI=1S/C20H22N2O2S/c1-4-14(3)22(11-15-7-8-25-12-15)20(24)17-10-21-18-6-5-13(2)9-16(18)19(17)23/h5-10,12,14H,4,11H2,1-3H3,(H,21,23)
• InChIKey: UDCCCZZTSYBICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-6-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-(sec-butyl)-N-(thiophen-3-ylmethyl)-1H-quinoline-3-carboxamide
• 别名: N-(sec-butyl)-6-methyl-4-oxo-N-(3-thienylmethyl)-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.028234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.490589
• LogD (pH = 7.4): 4.405074
• Log P: 4.4918246
• 摩尔折射率: 103.1596 cm^3
• 极化性: 38.331783 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.04
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5