3-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide

• ChemBase编号: 394788
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C20H24N2O5S/c1-22(2)28(24,25)11-10-21-20(23)13-17(15-6-4-3-5-7-15)16-8-9-18-19(12-16)27-14-26-18/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,21,23)
• InChIKey: KFXIZQVVFFLTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-{2-[(dimethylamino)sulfonyl]ethyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.1434145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4091196
• LogD (pH = 7.4): 1.4091196
• Log P: 1.4091196
• 摩尔折射率: 105.1111 cm^3
• 极化性: 41.822456 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 2.4
• LOG S: -4.2
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7