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

• ChemBase编号: 573435
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c1-2-10-11-5-3-4-6-12(11)20-14(10)15(22)21-7-8-23-13(9-21)16(17,18)19/h3-6,13,20H,2,7-9H2,1H3
• InChIKey: LPMGSEDWRMHDJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.396797
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0443542
• LogD (pH = 7.4): 3.044354
• Log P: 3.0443542
• 摩尔折射率: 79.7308 cm^3
• 极化性: 30.374445 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.9
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3