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

• ChemBase编号: 700073
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(NC1(COC)CCCC1)c1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)S(=O)(=O)NC1(COC)CCCC1
• InChI: InChI=1S/C17H26N2O4S/c1-3-12-18-16(20)14-6-8-15(9-7-14)24(21,22)19-17(13-23-2)10-4-5-11-17/h6-9,19H,3-5,10-13H2,1-2H3,(H,18,20)
• InChIKey: QYZUVTGAXCCKLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.871404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9880779
• LogD (pH = 7.4): 1.9867973
• Log P: 1.9880944
• 摩尔折射率: 93.7066 cm^3
• 极化性: 36.84578 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 2.27
• LOG S: -3.72
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7