methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine

• ChemBase编号: 612354
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(nnc(o1)C)CN(Cc1cc(OCc2ncccc2)ccc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C18H20N4O2/c1-14-20-21-18(24-14)12-22(2)11-15-6-5-8-17(10-15)23-13-16-7-3-4-9-19-16/h3-10H,11-13H2,1-2H3
• InChIKey: HOIHBNRSDWEEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(pyridin-2-ylmethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32400897
• LogD (pH = 7.4): 1.2093593
• Log P: 1.2473879
• 摩尔折射率: 92.3033 cm^3
• 极化性: 35.048405 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -0.9
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7