5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 835253
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NCCc2ncccc2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCCc1ccccn1
• InChI: InChI=1S/C22H21N5O2/c1-28-19-8-5-16(6-9-19)14-21-26-22(29-27-21)17-7-10-20(25-15-17)24-13-11-18-4-2-3-12-23-18/h2-10,12,15H,11,13-14H2,1H3,(H,24,25)
• InChIKey: CMENVFXYHJRGFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.95926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3851485
• LogD (pH = 7.4): 3.7520611
• Log P: 3.7581978
• 摩尔折射率: 122.5685 cm^3
• 极化性: 42.12842 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: 3.34
• LOG S: -5.8
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7