N-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2,2-dimethylpropyl)amino]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 527795
• 分子式: C23H31N3O4S
• 平均质量: 445.57494
• 单一同位素质量: 445.20352749
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc3c(cc2)COC3)cc(c1)NCC(C)(C)C)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NCC(C)(C)C)cc(c1)C(=O)Nc1ccc2c(c1)COC2)C
• InChI: InChI=1S/C23H31N3O4S/c1-15(2)26-31(28,29)21-10-17(8-20(11-21)24-14-23(3,4)5)22(27)25-19-7-6-16-12-30-13-18(16)9-19/h6-11,15,24,26H,12-14H2,1-5H3,(H,25,27)
• InChIKey: DRVLOJQURDUNBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2,2-dimethylpropyl)amino]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2,2-dimethylpropyl)amino]-5-(isopropylsulfamoyl)benzamide
• 别名: N-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2,2-dimethylpropyl)amino]-5-[(isopropylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.92087
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.388866
• LogD (pH = 7.4): 3.3891308
• Log P: 3.3903067
• 摩尔折射率: 126.2713 cm^3
• 极化性: 47.722084 Å^3
• 极化表面积: 96.53 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: 3.94
• LOG S: -5.44
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6