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

• ChemBase编号: 655623
• 分子式: C28H30N2O2
• 平均质量: 426.55
• 单一同位素质量: 426.23072821
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN(CC(c1ccccc1)O)C)Cc1cc(ccc1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2n(c1=O)Cc1cccc(c1)C)C)CC(c1ccccc1)O
• InChI: InChI=1S/C28H30N2O2/c1-20-8-7-9-22(14-20)17-30-26-15-21(2)12-13-24(26)16-25(28(30)32)18-29(3)19-27(31)23-10-5-4-6-11-23/h4-16,27,31H,17-19H2,1-3H3
• InChIKey: MQYRDESLVXFDJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.111546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2271113
• LogD (pH = 7.4): 3.9721513
• Log P: 5.1301885
• 摩尔折射率: 131.5238 cm^3
• 极化性: 50.263084 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -4.92
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 7