4-[4-(prop-2-en-1-yl)benzoyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 683119
• 分子式: C15H16F3NO2
• 平均质量: 299.2882496
• 单一同位素质量: 299.11331342
• SMILES: N1(C(=O)c2ccc(cc2)CC=C)CC(C(F)(F)F)OCC1
• Canonical SMILES: C=CCc1ccc(cc1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H16F3NO2/c1-2-3-11-4-6-12(7-5-11)14(20)19-8-9-21-13(10-19)15(16,17)18/h2,4-7,13H,1,3,8-10H2
• InChIKey: MQSRKXVLGOXZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(prop-2-en-1-yl)benzoyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[4-(prop-2-en-1-yl)benzoyl]-2-(trifluoromethyl)morpholine
• 别名: 4-(4-allylbenzoyl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1661718
• LogD (pH = 7.4): 3.1661718
• Log P: 3.1661718
• 摩尔折射率: 73.4119 cm^3
• 极化性: 26.90744 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.11
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4