3-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase编号: 652987
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(C2Cc3c(C2)cccc3)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H25N3O3S/c1-3-12-21-27(25,26)19-10-8-17(9-11-19)22-20(24)23(2)18-13-15-6-4-5-7-16(15)14-18/h4-11,18,21H,3,12-14H2,1-2H3,(H,22,24)
• InChIKey: BUQFURNAMZXRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1-[4-(propylsulfamoyl)phenyl]urea
• 别名: 4-({[2,3-dihydro-1H-inden-2-yl(methyl)amino]carbonyl}amino)-N-propylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.1949625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1465821
• LogD (pH = 7.4): 3.1459732
• Log P: 3.1465898
• 摩尔折射率: 108.0657 cm^3
• 极化性: 41.52929 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -5.28
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5