4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 522720
• 分子式: C16H20F3NO2
• 平均质量: 315.3307096
• 单一同位素质量: 315.14461355
• SMILES: C(C1CN(Cc2c3OC(Cc3ccc2)(C)C)CCO1)(F)(F)F
• Canonical SMILES: CC1(C)Cc2c(O1)c(ccc2)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO2/c1-15(2)8-11-4-3-5-12(14(11)22-15)9-20-6-7-21-13(10-20)16(17,18)19/h3-5,13H,6-10H2,1-2H3
• InChIKey: BIRKUYDIMBMBKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.975542
• LogD (pH = 7.4): 3.2845905
• Log P: 3.2903743
• 摩尔折射率: 77.6253 cm^3
• 极化性: 29.347637 Å^3
• 极化表面积: 21.7 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: 3.24
• LOG S: -3.26
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3