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

• ChemBase编号: 522708
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NCCc2ncccc2C)cc1
• Canonical SMILES: Cc1cccnc1CCNc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-16-6-5-12-23-19(16)11-13-24-20-10-9-17(14-25-20)22-26-21(27-29-22)15-28-18-7-3-2-4-8-18/h2-10,12,14H,11,13,15H2,1H3,(H,24,25)
• InChIKey: VNQXWKHAKUFVMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.941296
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5083606
• LogD (pH = 7.4): 4.121621
• Log P: 4.136111
• 摩尔折射率: 122.3867 cm^3
• 极化性: 42.134315 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.97
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 8