6-methyl-4-oxo-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 399203
• 分子式: C22H22N2O2S
• 平均质量: 378.48728
• 单一同位素质量: 378.14019895
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)C)C(=O)N(CC=C)CCSc1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1c[nH]c2c(c1=O)cc(cc2)C)CCSc1ccccc1
• InChI: InChI=1S/C22H22N2O2S/c1-3-11-24(12-13-27-17-7-5-4-6-8-17)22(26)19-15-23-20-10-9-16(2)14-18(20)21(19)25/h3-10,14-15H,1,11-13H2,2H3,(H,23,25)
• InChIKey: IOVWWWMDDCLOLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)-1H-quinoline-3-carboxamide
• 别名: N-allyl-6-methyl-4-oxo-N-[2-(phenylthio)ethyl]-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.043078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.591315
• LogD (pH = 7.4): 4.5083795
• Log P: 4.5925064
• 摩尔折射率: 113.9636 cm^3
• 极化性: 42.49561 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.47
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 7