{[4-(difluoromethoxy)phenyl]methyl}(ethyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 728662
• 分子式: C16H23F2NO2
• 平均质量: 299.3561264
• 单一同位素质量: 299.16968542
• SMILES: C(Oc1ccc(CN(CC2OCCCC2)CC)cc1)(F)F
• Canonical SMILES: CCN(Cc1ccc(cc1)OC(F)F)CC1CCCCO1
• InChI: InChI=1S/C16H23F2NO2/c1-2-19(12-15-5-3-4-10-20-15)11-13-6-8-14(9-7-13)21-16(17)18/h6-9,15-16H,2-5,10-12H2,1H3
• InChIKey: XVDPBHYJDVAIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(difluoromethoxy)phenyl]methyl}(ethyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: {[4-(difluoromethoxy)phenyl]methyl}(ethyl)(oxan-2-ylmethyl)amine
• 别名: N-[4-(difluoromethoxy)benzyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8550391
• LogD (pH = 7.4): 2.5500371
• Log P: 3.903695
• 摩尔折射率: 78.6771 cm^3
• 极化性: 30.32993 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.13
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7