3-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 571784
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cc2ccc(cc2[nH]c1=O)F)Cc1ccccc1C)C
• InChI: InChI=1S/C22H26FN3O/c1-16-6-4-5-7-18(16)14-26(11-10-25(2)3)15-19-12-17-8-9-20(23)13-21(17)24-22(19)27/h4-9,12-13H,10-11,14-15H2,1-3H3,(H,24,27)
• InChIKey: URJBOTDNTZLCLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.09682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41905612
• LogD (pH = 7.4): 2.0093994
• Log P: 3.819909
• 摩尔折射率: 111.0271 cm^3
• 极化性: 41.26106 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.56
• LOG S: -4.92
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7