7-chloro-3-{[(2-methoxy-2-methylpropyl)amino]methyl}-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 708654
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNCC(OC)(C)C)CCOc1ccccc1
• Canonical SMILES: COC(CNCc1cc2ccc(cc2n(c1=O)CCOc1ccccc1)Cl)(C)C
• InChI: InChI=1S/C23H27ClN2O3/c1-23(2,28-3)16-25-15-18-13-17-9-10-19(24)14-21(17)26(22(18)27)11-12-29-20-7-5-4-6-8-20/h4-10,13-14,25H,11-12,15-16H2,1-3H3
• InChIKey: FOHGSSDVNGWUOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8798557
• LogD (pH = 7.4): 2.4830163
• Log P: 3.7999568
• 摩尔折射率: 116.4165 cm^3
• 极化性: 45.234684 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.74
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 8