2-(dimethylamino)-N-{2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

• ChemBase编号: 700901
• 分子式: C20H20F3N3O2
• 平均质量: 391.3869096
• 单一同位素质量: 391.15076156
• SMILES: C1(c2c(NC(=O)C1)cc(NC(=O)CN(C)C)cc2)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(CC(=O)Nc1ccc2c(c1)NC(=O)CC2c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C20H20F3N3O2/c1-26(2)11-19(28)24-12-7-8-14-15(10-18(27)25-17(14)9-12)13-5-3-4-6-16(13)20(21,22)23/h3-9,15H,10-11H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: LRBCKZQHPRSAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-7-yl}acetamide
• 别名: 2-(dimethylamino)-N-{2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.056236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.292076
• LogD (pH = 7.4): 2.7512102
• Log P: 2.9444993
• 摩尔折射率: 103.0952 cm^3
• 极化性: 37.044 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.44
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4