(benzylsulfamoyl)[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]amine

• ChemBase编号: 823888
• 分子式: C16H23N3O2S2
• 平均质量: 353.50272
• 单一同位素质量: 353.12316899
• SMILES: S(=O)(=O)(NCC(c1c(ccs1)C)N(C)C)NCc1ccccc1
• Canonical SMILES: CN(C(c1sccc1C)CNS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C16H23N3O2S2/c1-13-9-10-22-16(13)15(19(2)3)12-18-23(20,21)17-11-14-7-5-4-6-8-14/h4-10,15,17-18H,11-12H2,1-3H3
• InChIKey: LRZVJJHJBCGOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]amine
• 别名: N-benzyl-N'-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.023203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34232968
• LogD (pH = 7.4): 2.0073276
• Log P: 2.4097087
• 摩尔折射率: 95.4806 cm^3
• 极化性: 37.900513 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.28
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6