4-({[1-(methoxymethyl)cyclopentyl]methyl}sulfamoyl)-N-propylbenzamide

• ChemBase编号: 587197
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(NCC1(COC)CCCC1)c1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)S(=O)(=O)NCC1(COC)CCCC1
• InChI: InChI=1S/C18H28N2O4S/c1-3-12-19-17(21)15-6-8-16(9-7-15)25(22,23)20-13-18(14-24-2)10-4-5-11-18/h6-9,20H,3-5,10-14H2,1-2H3,(H,19,21)
• InChIKey: KACBQFWVYLGIGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(methoxymethyl)cyclopentyl]methyl}sulfamoyl)-N-propylbenzamide
• IUPAC传统名: 4-({[1-(methoxymethyl)cyclopentyl]methyl}sulfamoyl)-N-propylbenzamide
• 别名: 4-[({[1-(methoxymethyl)cyclopentyl]methyl}amino)sulfonyl]-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 9.897208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1666546
• LogD (pH = 7.4): 2.1654477
• Log P: 2.16667
• 摩尔折射率: 98.4283 cm^3
• 极化性: 38.680523 Å^3
• 极化表面积: 84.5 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: 2.63
• LOG S: -4.13
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8