7-fluoro-3-methyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole

• ChemBase编号: 545594
• 分子式: C15H14F4N2O2
• 平均质量: 330.2774728
• 单一同位素质量: 330.09914058
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H14F4N2O2/c1-8-9-3-2-4-10(16)13(9)20-12(8)14(22)21-5-6-23-11(7-21)15(17,18)19/h2-4,11,20H,5-7H2,1H3
• InChIKey: UWEWOOXFYQQSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole
• IUPAC传统名: 7-fluoro-3-methyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole
• 别名: 7-fluoro-3-methyl-2-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 11.826049
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7424872
• LogD (pH = 7.4): 2.7424734
• Log P: 2.7424874
• 摩尔折射率: 75.3462 cm^3
• 极化性: 28.37733 Å^3
• 极化表面积: 45.33 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: 1
• Log P: 1.07
• LOG S: -2.52
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2