1-ethyl-3-[(3S)-3-ethylmorpholine-4-carbonyl]-6,7,8-trifluoro-1,4-dihydroquinolin-4-one

• ChemBase编号: 445884
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: c1(C(=O)N2[C@H](COCC2)CC)c(=O)c2c(n(c1)CC)c(c(c(c2)F)F)F
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1cn(CC)c2c(c1=O)cc(c(c2F)F)F
• InChI: InChI=1S/C18H19F3N2O3/c1-3-10-9-26-6-5-23(10)18(25)12-8-22(4-2)16-11(17(12)24)7-13(19)14(20)15(16)21/h7-8,10H,3-6,9H2,1-2H3/t10-/m0/s1
• InChIKey: YMHPSHRXFNTPFC-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3S)-3-ethylmorpholine-4-carbonyl]-6,7,8-trifluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-ethyl-3-[(3S)-3-ethylmorpholine-4-carbonyl]-6,7,8-trifluoroquinolin-4-one
• 别名: 1-ethyl-3-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}-6,7,8-trifluoroquinolin-4(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5190253
• LogD (pH = 7.4): 2.5190256
• Log P: 2.5190258
• 摩尔折射率: 90.3585 cm^3
• 极化性: 33.058792 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.53
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3