3-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1-(3-sulfamoylphenyl)urea

• ChemBase编号: 448279
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC(CC2Cc3c(C2)cccc3)(C)C)ccc1)N
• Canonical SMILES: O=C(NC(CC1Cc2c(C1)cccc2)(C)C)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C20H25N3O3S/c1-20(2,13-14-10-15-6-3-4-7-16(15)11-14)23-19(24)22-17-8-5-9-18(12-17)27(21,25)26/h3-9,12,14H,10-11,13H2,1-2H3,(H2,21,25,26)(H2,22,23,24)
• InChIKey: XIDJBZVRHAUITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1-(3-sulfamoylphenyl)urea
• IUPAC传统名: 3-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1-(3-sulfamoylphenyl)urea
• 别名: 3-[({[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]amino}carbonyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.074587
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1986766
• LogD (pH = 7.4): 3.1978736
• Log P: 3.1986868
• 摩尔折射率: 107.4655 cm^3
• 极化性: 41.380253 Å^3
• 极化表面积: 101.29 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: 3
• Log P: 2.86
• LOG S: -4.47
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5