[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 401670
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(onc1CN(Cc1ncc(cc1)CC)C)C1CC1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C15H20N4O/c1-3-11-4-7-13(16-8-11)9-19(2)10-14-17-15(20-18-14)12-5-6-12/h4,7-8,12H,3,5-6,9-10H2,1-2H3
• InChIKey: GPGYIJOZOWKBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: 1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6056345
• LogD (pH = 7.4): 2.6892521
• Log P: 2.6904306
• 摩尔折射率: 78.1431 cm^3
• 极化性: 29.50252 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -0.01
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6