1-[2-(trifluoromethyl)morpholin-4-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 761319
• 分子式: C18H20F3NO3
• 平均质量: 355.3515096
• 单一同位素质量: 355.13952817
• SMILES: c12c(c(co1)CC(=O)N1CC(C(F)(F)F)OCC1)c(cc(c2C)C)C
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C18H20F3NO3/c1-10-6-11(2)16-13(9-25-17(16)12(10)3)7-15(23)22-4-5-24-14(8-22)18(19,20)21/h6,9,14H,4-5,7-8H2,1-3H3
• InChIKey: MLJSOGHQQLWGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(trifluoromethyl)morpholin-4-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(trifluoromethyl)morpholin-4-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• 别名: 2-(trifluoromethyl)-4-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.747154
• LogD (pH = 7.4): 3.747154
• Log P: 3.747154
• 摩尔折射率: 87.1407 cm^3
• 极化性: 33.294735 Å^3
• 极化表面积: 42.68 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: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.49
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3