N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 321195
• 分子式: C21H20N2O2S
• 平均质量: 364.4607
• 单一同位素质量: 364.12454889
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(SC)cc2)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1cc(=O)c2c([nH]1)cccc2)C1CC1
• InChI: InChI=1S/C21H20N2O2S/c1-26-16-10-6-14(7-11-16)13-23(15-8-9-15)21(25)19-12-20(24)17-4-2-3-5-18(17)22-19/h2-7,10-12,15H,8-9,13H2,1H3,(H,22,24)
• InChIKey: ZCSXHURTKHMRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-cyclopropyl-N-[4-(methylthio)benzyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.263298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0355043
• LogD (pH = 7.4): 3.983412
• Log P: 4.0362206
• 摩尔折射率: 108.5223 cm^3
• 极化性: 40.232643 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: 2.04
• LOG S: -3.6
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5