3-(2,3-dihydro-1H-inden-2-yl)-1-(5-methanesulfonyl-2-methylphenyl)-3-methylurea

• ChemBase编号: 825281
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(Nc1cc(S(=O)(=O)C)ccc1C)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C19H22N2O3S/c1-13-8-9-17(25(3,23)24)12-18(13)20-19(22)21(2)16-10-14-6-4-5-7-15(14)11-16/h4-9,12,16H,10-11H2,1-3H3,(H,20,22)
• InChIKey: ZPFQVTOUFPEISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(5-methanesulfonyl-2-methylphenyl)-3-methylurea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(5-methanesulfonyl-2-methylphenyl)-3-methylurea
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N'-[2-methyl-5-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.027668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7912827
• LogD (pH = 7.4): 2.7912817
• Log P: 2.7912827
• 摩尔折射率: 100.7833 cm^3
• 极化性: 38.473507 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.35
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3