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

• ChemBase编号: 483478
• 分子式: C26H31N3O5S
• 平均质量: 497.60644
• 单一同位素质量: 497.19844211
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2Cc3c(C2)cccc3)cc(c1)NCc1oc(cc1)COC)NC(C)C
• Canonical SMILES: COCc1ccc(o1)CNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H31N3O5S/c1-17(2)29-35(31,32)25-13-20(26(30)28-22-10-18-6-4-5-7-19(18)11-22)12-21(14-25)27-15-23-8-9-24(34-23)16-33-3/h4-9,12-14,17,22,27,29H,10-11,15-16H2,1-3H3,(H,28,30)
• InChIKey: ANOUFJIEMUFGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-3-({[5-(methoxymethyl)furan-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-({[5-(methoxymethyl)furan-2-yl]methyl}amino)benzamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-3-[(isopropylamino)sulfonyl]-5-({[5-(methoxymethyl)-2-furyl]methyl}amino)benzamide

理论计算性质

JChem

• 极化性: 52.17451 Å^3
• 极化表面积: 109.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 9.938438
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8166888
• LogD (pH = 7.4): 2.8156056
• Log P: 2.8167176
• 摩尔折射率: 137.2444 cm^3

Provided by Chembridge

• 极化表面积: 109.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 3
• Log P: 3.04
• LOG S: -6.54