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

• ChemBase编号: 615862
• 分子式: C15H14ClF3N2O
• 平均质量: 330.7326696
• 单一同位素质量: 330.07467542
• SMILES: c12c(N3CC(C(F)(F)F)OCC3)ccnc1c(cc(c2)Cl)C
• Canonical SMILES: Clc1cc(C)c2c(c1)c(ccn2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H14ClF3N2O/c1-9-6-10(16)7-11-12(2-3-20-14(9)11)21-4-5-22-13(8-21)15(17,18)19/h2-3,6-7,13H,4-5,8H2,1H3
• InChIKey: VRKIPFBBKGEAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-8-methyl-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• IUPAC传统名: 6-chloro-8-methyl-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• 别名: 6-chloro-8-methyl-4-[2-(trifluoromethyl)morpholin-4-yl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9914846
• LogD (pH = 7.4): 3.9865243
• Log P: 4.1527734
• 摩尔折射率: 78.4487 cm^3
• 极化性: 30.118612 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.79
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2