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

• ChemBase编号: 707444
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NC(c2ccncc2)CC)cc1
• Canonical SMILES: CCC(c1ccncc1)Nc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-2-19(16-10-12-23-13-11-16)25-20-9-8-17(14-24-20)22-26-21(27-29-22)15-28-18-6-4-3-5-7-18/h3-14,19H,2,15H2,1H3,(H,24,25)
• InChIKey: UPOPSZKKBXYWCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.61584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.974786
• LogD (pH = 7.4): 4.186988
• Log P: 4.190117
• 摩尔折射率: 122.1111 cm^3
• 极化性: 42.28379 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: 3.23
• LOG S: -5.23
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7