N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 857179
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c1(C(=O)N(CCCSc2ccc(cc2)C)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H22N2O2S/c1-15-8-10-16(11-9-15)26-13-5-12-23(2)21(25)18-14-20(24)22-19-7-4-3-6-17(18)19/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,22,24)
• InChIKey: YJRMIOVBEQLLJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.377002
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6281798
• LogD (pH = 7.4): 3.6281798
• Log P: 3.6281803
• 摩尔折射率: 109.6977 cm^3
• 极化性: 40.965733 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.82
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6