3-(2,3-dihydro-1H-inden-5-yl)-1-[1-(4-methanesulfonylphenyl)ethyl]urea

• ChemBase编号: 507874
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)Nc2cc3c(cc2)CCC3)C)cc1)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)S(=O)(=O)C)C)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H22N2O3S/c1-13(14-7-10-18(11-8-14)25(2,23)24)20-19(22)21-17-9-6-15-4-3-5-16(15)12-17/h6-13H,3-5H2,1-2H3,(H2,20,21,22)
• InChIKey: RRBMXJFMHAFUIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-5-yl)-1-[1-(4-methanesulfonylphenyl)ethyl]urea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-5-yl)-1-[1-(4-methanesulfonylphenyl)ethyl]urea
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-N'-{1-[4-(methylsulfonyl)phenyl]ethyl}urea

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.64
• LOG S: -4.07
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.090129
• LogD (pH = 7.4): 3.090129
• Log P: 3.090129
• 摩尔折射率: 100.4106 cm^3
• 极化性: 38.393723 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.861854
• 质子受体: 3
• 质子供体: 2