2-({[(4-methanesulfonylmorpholin-2-yl)methyl]amino}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase编号: 502662
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N1CC(OCC1)CNCc1nc2c(c(c1)O)cc(cc2C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-12-6-13(2)18-16(7-12)17(22)8-14(20-18)9-19-10-15-11-21(4-5-25-15)26(3,23)24/h6-8,15,19H,4-5,9-11H2,1-3H3,(H,20,22)
• InChIKey: XMZNILIQPRFICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(4-methanesulfonylmorpholin-2-yl)methyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({[(4-methanesulfonylmorpholin-2-yl)methyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• 别名: 6,8-dimethyl-2-[({[4-(methylsulfonyl)morpholin-2-yl]methyl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.550849
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0396714
• LogD (pH = 7.4): 0.6309461
• Log P: 1.075843
• 摩尔折射率: 99.4044 cm^3
• 极化性: 40.763363 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.65
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4