N-{2-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide

• ChemBase编号: 827245
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S(=O)(=O)(NCCNc1nc2c(c(c1)C)c(ccc2OC)OC)C
• Canonical SMILES: COc1ccc(c2c1nc(NCCNS(=O)(=O)C)cc2C)OC
• InChI: InChI=1S/C15H21N3O4S/c1-10-9-13(16-7-8-17-23(4,19)20)18-15-12(22-3)6-5-11(21-2)14(10)15/h5-6,9,17H,7-8H2,1-4H3,(H,16,18)
• InChIKey: ZSFQMNGIKQYJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide
• 别名: N-{2-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.2
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.5717879
• LogD (pH = 7.4): 0.906491
• Log P: 0.9131166
• 摩尔折射率: 89.4488 cm^3
• 极化性: 35.725227 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.479647
• 质子受体: 6