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

• ChemBase编号: 845883
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NCc2ccncc2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCc1ccncc1
• InChI: InChI=1S/C21H19N5O2/c1-27-18-5-2-15(3-6-18)12-20-25-21(28-26-20)17-4-7-19(24-14-17)23-13-16-8-10-22-11-9-16/h2-11,14H,12-13H2,1H3,(H,23,24)
• InChIKey: RKICZGSYIVLRHP-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-(pyridin-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(pyridin-4-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-(4-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.440851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1842048
• LogD (pH = 7.4): 3.405033
• Log P: 3.4083068
• 摩尔折射率: 118.3913 cm^3
• 极化性: 40.359894 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: 2.69
• LOG S: -5.18
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6