[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 760038
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1C)CN(Cc1ccc(OC23CN(CC2)CCC3)cc1)C
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C19H26N4O2/c1-15-20-18(21-25-15)13-22(2)12-16-4-6-17(7-5-16)24-19-8-3-10-23(14-19)11-9-19/h4-7H,3,8-14H2,1-2H3
• InChIKey: DFUKQQOXIXFHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: 1-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8464886
• LogD (pH = 7.4): -0.25841966
• Log P: 2.0750978
• 摩尔折射率: 98.2603 cm^3
• 极化性: 37.475876 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.48
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6