(benzylsulfamoyl)[2-(diethylamino)-2-(furan-2-yl)ethyl]amine

• ChemBase编号: 785728
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(NCC(c1occc1)N(CC)CC)NCc1ccccc1
• Canonical SMILES: CCN(C(c1ccco1)CNS(=O)(=O)NCc1ccccc1)CC
• InChI: InChI=1S/C17H25N3O3S/c1-3-20(4-2)16(17-11-8-12-23-17)14-19-24(21,22)18-13-15-9-6-5-7-10-15/h5-12,16,18-19H,3-4,13-14H2,1-2H3
• InChIKey: XSLOYZGAZLEUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(diethylamino)-2-(furan-2-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)[2-(diethylamino)-2-(furan-2-yl)ethyl]amine
• 别名: N-benzyl-N'-[2-(diethylamino)-2-(2-furyl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 9.8043785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0534226
• LogD (pH = 7.4): 1.4944967
• Log P: 1.7572685
• 摩尔折射率: 95.4376 cm^3
• 极化性: 38.03675 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.34
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8