2-(2,3-dimethoxyphenyl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 793212
• 分子式: C15H18F3NO4
• 平均质量: 333.3029296
• 单一同位素质量: 333.11879272
• SMILES: C(C1CN(C(=O)Cc2c(c(OC)ccc2)OC)CCO1)(F)(F)F
• Canonical SMILES: COc1c(cccc1OC)CC(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO4/c1-21-11-5-3-4-10(14(11)22-2)8-13(20)19-6-7-23-12(9-19)15(16,17)18/h3-5,12H,6-9H2,1-2H3
• InChIKey: AZDQLLBUKYQYFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7324239
• LogD (pH = 7.4): 1.7324239
• Log P: 1.7324239
• 摩尔折射率: 76.1024 cm^3
• 极化性: 28.869827 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: 2.23
• LOG S: -3.54
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5