5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyridin-3-yl)ethyl]pyridin-2-amine

• ChemBase编号: 531024
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(onc1COC)c1cnc(NCCc2cnccc2)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCCc1cccnc1
• InChI: InChI=1S/C16H17N5O2/c1-22-11-15-20-16(23-21-15)13-4-5-14(19-10-13)18-8-6-12-3-2-7-17-9-12/h2-5,7,9-10H,6,8,11H2,1H3,(H,18,19)
• InChIKey: LMLKXTCGWINECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyridin-3-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyridin-3-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-pyridinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4591471
• LogD (pH = 7.4): 1.8363025
• Log P: 1.8430035
• 摩尔折射率: 98.4146 cm^3
• 极化性: 32.64252 Å^3
• 极化表面积: 85.96 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: 1
• Log P: 1.13
• LOG S: -3.69
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6