3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide

• ChemBase编号: 658390
• 分子式: C26H27N3O4S
• 平均质量: 477.57528
• 单一同位素质量: 477.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc3c(cc2)CCC3)cc(c1)NCc1cc2c(OCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(c1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C26H27N3O4S/c1-27-34(31,32)24-14-21(26(30)29-22-7-6-18-3-2-4-19(18)12-22)13-23(15-24)28-16-17-5-8-25-20(11-17)9-10-33-25/h5-8,11-15,27-28H,2-4,9-10,16H2,1H3,(H,29,30)
• InChIKey: KIDOBBVQUNCYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide
• IUPAC传统名: 3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide
• 别名: 3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)-5-[(methylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.938082
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.981898
• LogD (pH = 7.4): 3.9808776
• Log P: 3.9819915
• 摩尔折射率: 136.1065 cm^3
• 极化性: 50.8178 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.12
• LOG S: -6.75
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6