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

• ChemBase编号: 665171
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: S(=O)(=O)(N(C1Cc2c(C1)cccc2)C)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(C1Cc2c(C1)cccc2)C)NC1CCC1
• InChI: InChI=1S/C21H24N2O3S/c1-23(19-12-15-6-2-3-7-16(15)13-19)27(25,26)20-11-4-8-17(14-20)21(24)22-18-9-5-10-18/h2-4,6-8,11,14,18-19H,5,9-10,12-13H2,1H3,(H,22,24)
• InChIKey: PJJDOXPARDHZML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.113435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.123868
• LogD (pH = 7.4): 3.123868
• Log P: 3.1238682
• 摩尔折射率: 106.144 cm^3
• 极化性: 41.29819 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.18
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4