3-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 727802
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(CCCOc1ccc(F)cc1)C
• Canonical SMILES: CN(Cc1cc2ccccc2n(c1=O)C)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O2/c1-23(12-5-13-26-19-10-8-18(22)9-11-19)15-17-14-16-6-3-4-7-20(16)24(2)21(17)25/h3-4,6-11,14H,5,12-13,15H2,1-2H3
• InChIKey: JEJOCRAHFAYIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)-1-methylquinolin-2-one
• 别名: 3-{[[3-(4-fluorophenoxy)propyl](methyl)amino]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.171634
• LogD (pH = 7.4): 1.9009893
• Log P: 3.1314456
• 摩尔折射率: 101.8877 cm^3
• 极化性: 38.645615 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.05
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 7