2-[benzyl(methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 655669
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C(=O)NC(CO)(C)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: OCC(NC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-21(2,16-25)23-20(26)22(13-18-11-7-8-12-19(18)14-22)24(3)15-17-9-5-4-6-10-17/h4-12,25H,13-16H2,1-3H3,(H,23,26)
• InChIKey: JQUKTAVQLPRKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-(2-hydroxy-1,1-dimethylethyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.893222
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.54920554
• LogD (pH = 7.4): 2.3230262
• Log P: 3.157346
• 摩尔折射率: 105.1407 cm^3
• 极化性: 40.97475 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -2.94
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6