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

• ChemBase编号: 463864
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)Cl)CCOc1ccccc1)CNC(CO)(C)C
• Canonical SMILES: OCC(NCc1cc2ccc(cc2n(c1=O)CCOc1ccccc1)Cl)(C)C
• InChI: InChI=1S/C22H25ClN2O3/c1-22(2,15-26)24-14-17-12-16-8-9-18(23)13-20(16)25(21(17)27)10-11-28-19-6-4-3-5-7-19/h3-9,12-13,24,26H,10-11,14-15H2,1-2H3
• InChIKey: WYMFKZKFAIOJFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28785565
• LogD (pH = 7.4): 1.9270418
• Log P: 3.1568303
• 摩尔折射率: 111.6653 cm^3
• 极化性: 43.32136 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.29
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8