2-methyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 639001
• 分子式: C15H17F3N2O3
• 平均质量: 330.3022896
• 单一同位素质量: 330.11912707
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O3/c1-8-12(13-9(19-8)3-2-4-10(13)21)14(22)20-5-6-23-11(7-20)15(16,17)18/h11,19H,2-7H2,1H3
• InChIKey: GHRDKELZADUREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,5,6,7-tetrahydroindol-4-one
• 别名: 2-methyl-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.895188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4190189
• LogD (pH = 7.4): 1.4190068
• Log P: 1.4190191
• 摩尔折射率: 77.3333 cm^3
• 极化性: 28.005688 Å^3
• 极化表面积: 62.4 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: 3
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.78
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2