3-(3-methoxy-4-methylphenyl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 496201
• 分子式: C16H20F3NO3
• 平均质量: 331.3301096
• 单一同位素质量: 331.13952817
• SMILES: C(C1CN(C(=O)CCc2cc(c(cc2)C)OC)CCO1)(F)(F)F
• Canonical SMILES: COc1cc(CCC(=O)N2CCOC(C2)C(F)(F)F)ccc1C
• InChI: InChI=1S/C16H20F3NO3/c1-11-3-4-12(9-13(11)22-2)5-6-15(21)20-7-8-23-14(10-20)16(17,18)19/h3-4,9,14H,5-8,10H2,1-2H3
• InChIKey: YQNRKQCARNDMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxy-4-methylphenyl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(3-methoxy-4-methylphenyl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• 别名: 4-[3-(3-methoxy-4-methylphenyl)propanoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8480852
• LogD (pH = 7.4): 2.8480852
• Log P: 2.8480852
• 摩尔折射率: 79.2814 cm^3
• 极化性: 29.853813 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.5
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5