3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide

• ChemBase编号: 587654
• 分子式: C26H27N3O5S
• 平均质量: 493.57468
• 单一同位素质量: 493.16714198
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc3c(cc2)CCC3)cc(c1)NCc1cc2c(OCCO2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C26H27N3O5S/c1-27-35(31,32)23-14-20(26(30)29-21-7-6-18-3-2-4-19(18)12-21)13-22(15-23)28-16-17-5-8-24-25(11-17)34-10-9-33-24/h5-8,11-15,27-28H,2-4,9-10,16H2,1H3,(H,29,30)
• InChIKey: NAPTVFHUHGXOOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide
• IUPAC传统名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide
• 别名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)-5-[(methylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.938081
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.612814
• LogD (pH = 7.4): 3.611793
• Log P: 3.6129067
• 摩尔折射率: 137.2911 cm^3
• 极化性: 51.587734 Å^3
• 极化表面积: 105.76 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: 6
• 质子供体: 3
• Log P: 3.99
• LOG S: -6.55
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 6