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

• ChemBase编号: 773702
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N(CCn2cncc2)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(CCn1cncc1)C
• InChI: InChI=1S/C21H22N6O2/c1-26(11-12-27-10-9-22-15-27)20-8-5-17(14-23-20)21-24-19(25-29-21)13-16-3-6-18(28-2)7-4-16/h3-10,14-15H,11-13H2,1-2H3
• InChIKey: OMTALEIELYXPPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6697476
• LogD (pH = 7.4): 3.3307018
• Log P: 3.4065497
• 摩尔折射率: 122.1109 cm^3
• 极化性: 41.683674 Å^3
• 极化表面积: 82.1 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: 7
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.56
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 7