2-{[(2-methanesulfonylethyl)amino]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 548467
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: S(=O)(=O)(CCNCc1nc2c(c(c1)O)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCS(=O)(=O)C
• InChI: InChI=1S/C14H18N2O3S/c1-10-3-4-13-12(7-10)14(17)8-11(16-13)9-15-5-6-20(2,18)19/h3-4,7-8,15H,5-6,9H2,1-2H3,(H,16,17)
• InChIKey: OCEPRVVNQVGPCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methanesulfonylethyl)amino]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[(2-methanesulfonylethyl)amino]methyl}-6-methylquinolin-4-ol
• 别名: 6-methyl-2-({[2-(methylsulfonyl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.59
• 极化表面积: 79.29 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.246239
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.61740005
• LogD (pH = 7.4): 0.5681443
• Log P: 0.6602698
• 摩尔折射率: 77.7946 cm^3
• 极化性: 32.36802 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5