1-[2-(trifluoromethyl)morpholin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 580985
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C18H21F3N2O2/c1-10-4-5-11(2)17-16(10)13(12(3)22-17)8-15(24)23-6-7-25-14(9-23)18(19,20)21/h4-5,14,22H,6-9H2,1-3H3
• InChIKey: OPYHLTAOPCEODC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(trifluoromethyl)morpholin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(trifluoromethyl)morpholin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,4,7-trimethyl-3-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3729324
• LogD (pH = 7.4): 3.3729327
• Log P: 3.3729327
• 摩尔折射率: 89.4946 cm^3
• 极化性: 34.066494 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: 3.8
• LOG S: -5.03
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3