(benzylsulfamoyl)[(8-methoxyquinolin-5-yl)methyl]methylamine

• ChemBase编号: 532934
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: S(=O)(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)NCc1ccccc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C19H21N3O3S/c1-22(26(23,24)21-13-15-7-4-3-5-8-15)14-16-10-11-18(25-2)19-17(16)9-6-12-20-19/h3-12,21H,13-14H2,1-2H3
• InChIKey: TUFMPKXVVREGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[(8-methoxyquinolin-5-yl)methyl]methylamine
• IUPAC传统名: (benzylsulfamoyl)[(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: N'-benzyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 11.06467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1282203
• LogD (pH = 7.4): 2.1285653
• Log P: 2.128654
• 摩尔折射率: 101.1414 cm^3
• 极化性: 41.414932 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.62
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5