3-[cyclopentyl(ethyl)sulfamoyl]-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase编号: 697872
• 分子式: C18H28N2O3S2
• 平均质量: 384.55652
• 单一同位素质量: 384.15413477
• SMILES: S(=O)(=O)(N(C1CCCC1)CC)c1cc(C(=O)N(CCSC)C)ccc1
• Canonical SMILES: CSCCN(C(=O)c1cccc(c1)S(=O)(=O)N(C1CCCC1)CC)C
• InChI: InChI=1S/C18H28N2O3S2/c1-4-20(16-9-5-6-10-16)25(22,23)17-11-7-8-15(14-17)18(21)19(2)12-13-24-3/h7-8,11,14,16H,4-6,9-10,12-13H2,1-3H3
• InChIKey: MYVSJEPDUIQKHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopentyl(ethyl)sulfamoyl]-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide
• IUPAC传统名: 3-[cyclopentyl(ethyl)sulfamoyl]-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide
• 别名: 3-{[cyclopentyl(ethyl)amino]sulfonyl}-N-methyl-N-[2-(methylthio)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8285
• LogD (pH = 7.4): 2.8285
• Log P: 2.8285
• 摩尔折射率: 105.1688 cm^3
• 极化性: 41.03086 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.45
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7