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

• ChemBase编号: 749772
• 分子式: C15H15F3N2O2
• 平均质量: 312.2870096
• 单一同位素质量: 312.10856239
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2O2/c1-9-10-4-2-3-5-11(10)19-13(9)14(21)20-6-7-22-12(8-20)15(16,17)18/h2-5,12,19H,6-8H2,1H3
• InChIKey: JJPDQSPJMWFXGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.511453
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5997856
• LogD (pH = 7.4): 2.5997853
• Log P: 2.5997856
• 摩尔折射率: 75.1298 cm^3
• 极化性: 28.555948 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: 1.02
• LOG S: -2.35
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2