3-({[1-(hydroxymethyl)cyclopropyl]methyl}sulfamoyl)-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase编号: 495591
• 分子式: C16H24N2O4S2
• 平均质量: 372.50276
• 单一同位素质量: 372.11774926
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCSC)C)ccc1)NCC1(CC1)CO
• Canonical SMILES: CSCCN(C(=O)c1cccc(c1)S(=O)(=O)NCC1(CO)CC1)C
• InChI: InChI=1S/C16H24N2O4S2/c1-18(8-9-23-2)15(20)13-4-3-5-14(10-13)24(21,22)17-11-16(12-19)6-7-16/h3-5,10,17,19H,6-9,11-12H2,1-2H3
• InChIKey: KKTXEAOCDPBBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(hydroxymethyl)cyclopropyl]methyl}sulfamoyl)-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide
• IUPAC传统名: 3-({[1-(hydroxymethyl)cyclopropyl]methyl}sulfamoyl)-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide
• 别名: 3-[({[1-(hydroxymethyl)cyclopropyl]methyl}amino)sulfonyl]-N-methyl-N-[2-(methylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.879921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77110505
• LogD (pH = 7.4): 0.7698492
• Log P: 0.7711212
• 摩尔折射率: 97.2251 cm^3
• 极化性: 38.00696 Å^3
• 极化表面积: 86.71 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: 0.18
• LOG S: -3.38
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 8