3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-7-methyl-1-[(3-methylphenyl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 740255
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CNC(CO)(C)C)Cc1cc(ccc1)C
• Canonical SMILES: OCC(NCc1cc2ccc(cc2n(c1=O)Cc1cccc(c1)C)C)(C)C
• InChI: InChI=1S/C23H28N2O2/c1-16-6-5-7-18(10-16)14-25-21-11-17(2)8-9-19(21)12-20(22(25)27)13-24-23(3,4)15-26/h5-12,24,26H,13-15H2,1-4H3
• InChIKey: FWATTYBUTRRNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-7-methyl-1-[(3-methylphenyl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-7-methyl-1-[(3-methylphenyl)methyl]quinolin-2-one
• 别名: 3-{[(2-hydroxy-1,1-dimethylethyl)amino]methyl}-7-methyl-1-(3-methylbenzyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.794559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7817005
• LogD (pH = 7.4): 2.4149458
• Log P: 3.6600518
• 摩尔折射率: 111.0033 cm^3
• 极化性: 42.48745 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: 3.34
• LOG S: -4.37
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6