7-methyl-2-(morpholin-4-yl)-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}quinoline

• ChemBase编号: 768785
• 分子式: C20H24F3N3O2
• 平均质量: 395.4186696
• 单一同位素质量: 395.18206168
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN1CC(C(F)(F)F)OCC1)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCOC(C1)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C20H24F3N3O2/c1-14-2-3-15-11-16(12-25-4-9-28-18(13-25)20(21,22)23)19(24-17(15)10-14)26-5-7-27-8-6-26/h2-3,10-11,18H,4-9,12-13H2,1H3
• InChIKey: KKDNJKVCIIRROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(morpholin-4-yl)-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}quinoline
• IUPAC传统名: 7-methyl-2-(morpholin-4-yl)-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}quinoline
• 别名: 7-methyl-2-morpholin-4-yl-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}quinoline

理论计算性质

JChem

• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3906868
• LogD (pH = 7.4): 3.8561282
• Log P: 3.8660824
• 摩尔折射率: 101.5746 cm^3
• 极化性: 38.86256 Å^3

Provided by Chembridge

• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.08