2-(2-methoxyphenoxy)-2-methyl-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 635483
• 分子式: C16H20F3NO4
• 平均质量: 347.3295096
• 单一同位素质量: 347.13444279
• SMILES: N1(C(=O)C(Oc2c(OC)cccc2)(C)C)CC(C(F)(F)F)OCC1
• Canonical SMILES: COc1ccccc1OC(C(=O)N1CCOC(C1)C(F)(F)F)(C)C
• InChI: InChI=1S/C16H20F3NO4/c1-15(2,24-12-7-5-4-6-11(12)22-3)14(21)20-8-9-23-13(10-20)16(17,18)19/h4-7,13H,8-10H2,1-3H3
• InChIKey: AWJVVMSDUMDIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-2-methyl-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 2-(2-methoxyphenoxy)-2-methyl-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• 别名: 4-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5741892
• LogD (pH = 7.4): 2.5741892
• Log P: 2.5741892
• 摩尔折射率: 80.0866 cm^3
• 极化性: 30.678514 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.0
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5