(benzylsulfamoyl)[2-(3,4-dimethoxyphenyl)ethyl]methylamine

• ChemBase编号: 704914
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S(=O)(=O)(NCc1ccccc1)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(S(=O)(=O)NCc2ccccc2)C)ccc1OC
• InChI: InChI=1S/C18H24N2O4S/c1-20(25(21,22)19-14-16-7-5-4-6-8-16)12-11-15-9-10-17(23-2)18(13-15)24-3/h4-10,13,19H,11-12,14H2,1-3H3
• InChIKey: PNPSBRRVRPNNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(3,4-dimethoxyphenyl)ethyl]methylamine
• IUPAC传统名: (benzylsulfamoyl)[2-(3,4-dimethoxyphenyl)ethyl]methylamine
• 别名: N'-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 11.1886635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1019874
• LogD (pH = 7.4): 2.1019266
• Log P: 2.1019893
• 摩尔折射率: 98.4383 cm^3
• 极化性: 39.08507 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.03
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7