N-(2,3-dihydro-1H-inden-4-yl)-3-[(2-hydroxypropyl)sulfamoyl]benzamide

• ChemBase编号: 825817
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(NCC(O)C)c1cc(C(=O)Nc2c3c(ccc2)CCC3)ccc1
• Canonical SMILES: CC(CNS(=O)(=O)c1cccc(c1)C(=O)Nc1cccc2c1CCC2)O
• InChI: InChI=1S/C19H22N2O4S/c1-13(22)12-20-26(24,25)16-8-2-7-15(11-16)19(23)21-18-10-4-6-14-5-3-9-17(14)18/h2,4,6-8,10-11,13,20,22H,3,5,9,12H2,1H3,(H,21,23)
• InChIKey: OIDMZUPRGSZASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-3-[(2-hydroxypropyl)sulfamoyl]benzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-3-[(2-hydroxypropyl)sulfamoyl]benzamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-3-{[(2-hydroxypropyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.855518
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.628979
• LogD (pH = 7.4): 2.6276505
• Log P: 2.628996
• 摩尔折射率: 102.2384 cm^3
• 极化性: 39.011265 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.62
• LOG S: -4.17
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5