N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-sulfamoylbenzamide

• ChemBase编号: 419436
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(C2Cc3c(C2)cccc3)C)cc1)N
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)N)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H18N2O3S/c1-19(15-10-13-4-2-3-5-14(13)11-15)17(20)12-6-8-16(9-7-12)23(18,21)22/h2-9,15H,10-11H2,1H3,(H2,18,21,22)
• InChIKey: BHYKBJCKPQTWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-sulfamoylbenzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-(2,3-dihydro-1H-inden-2-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.943835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.990045
• LogD (pH = 7.4): 1.9889607
• Log P: 1.9900589
• 摩尔折射率: 89.4351 cm^3
• 极化性: 34.66819 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.73
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 3