N-ethyl-3-({[1-(methoxymethyl)cyclopentyl]methyl}sulfamoyl)-N-methylbenzamide

• ChemBase编号: 729961
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC)C)ccc1)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNS(=O)(=O)c1cccc(c1)C(=O)N(CC)C
• InChI: InChI=1S/C18H28N2O4S/c1-4-20(2)17(21)15-8-7-9-16(12-15)25(22,23)19-13-18(14-24-3)10-5-6-11-18/h7-9,12,19H,4-6,10-11,13-14H2,1-3H3
• InChIKey: OTPAONZYSXLOSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-({[1-(methoxymethyl)cyclopentyl]methyl}sulfamoyl)-N-methylbenzamide
• IUPAC传统名: N-ethyl-3-({[1-(methoxymethyl)cyclopentyl]methyl}sulfamoyl)-N-methylbenzamide
• 别名: N-ethyl-3-[({[1-(methoxymethyl)cyclopentyl]methyl}amino)sulfonyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.879996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8678077
• LogD (pH = 7.4): 1.8665521
• Log P: 1.8678238
• 摩尔折射率: 98.801 cm^3
• 极化性: 38.679832 Å^3
• 极化表面积: 75.71 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: 1.62
• LOG S: -3.27
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7