7-chloro-3-{[(6-hydroxy-6-methylheptan-2-yl)amino]methyl}-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 827074
• 分子式: C26H33ClN2O3
• 平均质量: 457.00482
• 单一同位素质量: 456.21797061
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)Cl)CCOc1ccccc1)CNC(CCCC(O)(C)C)C
• Canonical SMILES: CC(NCc1cc2ccc(cc2n(c1=O)CCOc1ccccc1)Cl)CCCC(O)(C)C
• InChI: InChI=1S/C26H33ClN2O3/c1-19(8-7-13-26(2,3)31)28-18-21-16-20-11-12-22(27)17-24(20)29(25(21)30)14-15-32-23-9-5-4-6-10-23/h4-6,9-12,16-17,19,28,31H,7-8,13-15,18H2,1-3H3
• InChIKey: OFQDEOFZCMZVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-{[(6-hydroxy-6-methylheptan-2-yl)amino]methyl}-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-{[(6-hydroxy-6-methylheptan-2-yl)amino]methyl}-1-(2-phenoxyethyl)quinolin-2-one
• 别名: 7-chloro-3-{[(5-hydroxy-1,5-dimethylhexyl)amino]methyl}-1-(2-phenoxyethyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4678856
• LogD (pH = 7.4): 2.7453983
• Log P: 4.5952964
• 摩尔折射率: 130.1951 cm^3
• 极化性: 50.68702 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.66
• LOG S: -6.24
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 11