[(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](furan-2-ylmethyl)methylamine

• ChemBase编号: 589659
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C12(Oc3cc(CN(Cc4occc4)C)ccc3)CN(CC1)CCC2
• Canonical SMILES: CN(Cc1ccco1)Cc1cccc(c1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C20H26N2O2/c1-21(15-19-7-3-12-23-19)14-17-5-2-6-18(13-17)24-20-8-4-10-22(16-20)11-9-20/h2-3,5-7,12-13H,4,8-11,14-16H2,1H3
• InChIKey: ZOPOILICCLNDQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](furan-2-ylmethyl)methylamine
• IUPAC传统名: [(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](furan-2-ylmethyl)methylamine
• 别名: 1-[3-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-N-(2-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8357224
• LogD (pH = 7.4): 0.003646187
• Log P: 2.8381035
• 摩尔折射率: 96.0837 cm^3
• 极化性: 37.474213 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.37
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 6