N-[2-(oxan-3-yl)ethyl]-4-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 448646
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(NC(C)C)c1ccc(C(=O)NCCC2COCCC2)cc1
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)C(=O)NCCC1CCCOC1)C
• InChI: InChI=1S/C17H26N2O4S/c1-13(2)19-24(21,22)16-7-5-15(6-8-16)17(20)18-10-9-14-4-3-11-23-12-14/h5-8,13-14,19H,3-4,9-12H2,1-2H3,(H,18,20)
• InChIKey: PJXUEEFKFPVSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxan-3-yl)ethyl]-4-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: 4-(isopropylsulfamoyl)-N-[2-(oxan-3-yl)ethyl]benzamide
• 别名: 4-[(isopropylamino)sulfonyl]-N-[2-(tetrahydro-2H-pyran-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.89069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5169917
• LogD (pH = 7.4): 1.5157666
• Log P: 1.5170075
• 摩尔折射率: 94.1496 cm^3
• 极化性: 36.845825 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.27
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6