N-{2-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide

• ChemBase编号: 660855
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S(=O)(=O)(NCCNc1nc2c(cc(c(c2)OC)OC)c(c1)C)C
• Canonical SMILES: COc1cc2nc(NCCNS(=O)(=O)C)cc(c2cc1OC)C
• InChI: InChI=1S/C15H21N3O4S/c1-10-7-15(16-5-6-17-23(4,19)20)18-12-9-14(22-3)13(21-2)8-11(10)12/h7-9,17H,5-6H2,1-4H3,(H,16,18)
• InChIKey: YWTYNGAHWMCTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide
• 别名: N-{2-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.9

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.485111
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6345641
• LogD (pH = 7.4): 0.64725685
• Log P: 0.9131166
• 摩尔折射率: 89.4488 cm^3
• 极化性: 35.71703 Å^3
• 极化表面积: 89.55 Å^2