{[2-(difluoromethoxy)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 819618
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: c1(c(OC(F)F)cccc1)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: FC(Oc1ccccc1CN(Cc1ccncc1)CC1CCCO1)F
• InChI: InChI=1S/C19H22F2N2O2/c20-19(21)25-18-6-2-1-4-16(18)13-23(14-17-5-3-11-24-17)12-15-7-9-22-10-8-15/h1-2,4,6-10,17,19H,3,5,11-14H2
• InChIKey: YLNZHXREXDRGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(difluoromethoxy)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(difluoromethoxy)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[2-(difluoromethoxy)phenyl]-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7652858
• LogD (pH = 7.4): 3.334335
• Log P: 3.6091192
• 摩尔折射率: 91.7832 cm^3
• 极化性: 35.33016 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -1.62
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8