N-(2,3-dihydro-1H-inden-2-yl)-3-{[(6-methylpyridin-2-yl)methyl]amino}-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 504599
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2Cc3c(C2)cccc3)cc(c1)NCc1nc(ccc1)C)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NCc2cccc(n2)C)cc(c1)C(=O)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H30N4O3S/c1-17(2)30-34(32,33)25-14-21(13-23(15-25)27-16-22-10-6-7-18(3)28-22)26(31)29-24-11-19-8-4-5-9-20(19)12-24/h4-10,13-15,17,24,27,30H,11-12,16H2,1-3H3,(H,29,31)
• InChIKey: QFJBJVXSJAADEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-3-{[(6-methylpyridin-2-yl)methyl]amino}-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-3-(isopropylsulfamoyl)-5-{[(6-methylpyridin-2-yl)methyl]amino}benzamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-3-[(isopropylamino)sulfonyl]-5-{[(6-methyl-2-pyridinyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 9.938698
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9078457
• LogD (pH = 7.4): 2.954112
• Log P: 2.9558628
• 摩尔折射率: 135.3213 cm^3
• 极化性: 51.782494 Å^3
• 极化表面积: 100.19 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: 5
• 质子供体: 3
• Log P: 3.09
• LOG S: -7.07
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 6