(benzylsulfamoyl)({2-[(2-methylquinolin-8-yl)oxy]ethyl})amine

• ChemBase编号: 472181
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNS(=O)(=O)NCc1ccccc1)ccc2
• InChI: InChI=1S/C19H21N3O3S/c1-15-10-11-17-8-5-9-18(19(17)22-15)25-13-12-20-26(23,24)21-14-16-6-3-2-4-7-16/h2-11,20-21H,12-14H2,1H3
• InChIKey: TXRYEZQRULFWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({2-[(2-methylquinolin-8-yl)oxy]ethyl})amine
• IUPAC传统名: (benzylsulfamoyl)({2-[(2-methylquinolin-8-yl)oxy]ethyl})amine
• 别名: N-benzyl-N'-{2-[(2-methylquinolin-8-yl)oxy]ethyl}sulfamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.73
• LOG S: -4.24
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.1096876
• LogD (pH = 7.4): 2.113019
• Log P: 2.1135957
• 摩尔折射率: 100.3126 cm^3
• 极化性: 41.339386 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.2627125
• 质子受体: 5
• 质子供体: 2