5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(pyridin-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 558920
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N(Cc2cnccc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H19N5O/c1-26(15-17-8-5-11-22-13-17)20-10-9-18(14-23-20)21-24-19(25-27-21)12-16-6-3-2-4-7-16/h2-11,13-14H,12,15H2,1H3
• InChIKey: AZGSRSAAJJINKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(pyridin-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(pyridin-3-ylmethyl)pyridin-2-amine
• 别名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(3-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.09521
• LogD (pH = 7.4): 4.248023
• Log P: 4.2501826
• 摩尔折射率: 116.1629 cm^3
• 极化性: 39.68896 Å^3
• 极化表面积: 67.94 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: 3.06
• LOG S: -4.82
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6