N-{7-methoxy-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-6-yl}propanamide

• ChemBase编号: 580512
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: c12C(c3c(C(F)(F)F)cccc3)CC(=O)Nc1cc(c(c2)NC(=O)CC)OC
• Canonical SMILES: CCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O3/c1-3-18(26)25-16-8-13-12(9-19(27)24-15(13)10-17(16)28-2)11-6-4-5-7-14(11)20(21,22)23/h4-8,10,12H,3,9H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: UPTNVMBTIVVZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{7-methoxy-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-6-yl}propanamide
• IUPAC传统名: N-{7-methoxy-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-6-yl}propanamide
• 别名: N-{7-methoxy-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-6-yl}propanamide

理论计算性质

JChem

• Acid pKa: 12.497668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5958652
• LogD (pH = 7.4): 3.5958622
• Log P: 3.5958652
• 摩尔折射率: 100.7563 cm^3
• 极化性: 36.251537 Å^3
• 极化表面积: 67.43 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: 2.82
• LOG S: -4.47
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4