8-chloro-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}quinoline

• ChemBase编号: 615593
• 分子式: C15H14ClF3N2O
• 平均质量: 330.7326696
• 单一同位素质量: 330.07467542
• SMILES: C(C1CN(Cc2nc3c(Cl)cccc3cc2)CCO1)(F)(F)F
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H14ClF3N2O/c16-12-3-1-2-10-4-5-11(20-14(10)12)8-21-6-7-22-13(9-21)15(17,18)19/h1-5,13H,6-9H2
• InChIKey: OQACKHRRZMVKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}quinoline
• IUPAC传统名: 8-chloro-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}quinoline
• 别名: 8-chloro-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.52213
• LogD (pH = 7.4): 3.5537581
• Log P: 3.5541766
• 摩尔折射率: 76.9994 cm^3
• 极化性: 30.57826 Å^3
• 极化表面积: 25.36 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: 2.4
• LOG S: -2.65
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3