2-[3-(1-methoxyethyl)phenyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 493349
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: n1c(onc1COc1ccccc1)c1cnc(c2cc(C(OC)C)ccc2)cc1
• Canonical SMILES: COC(c1cccc(c1)c1ccc(cn1)c1onc(n1)COc1ccccc1)C
• InChI: InChI=1S/C23H21N3O3/c1-16(27-2)17-7-6-8-18(13-17)21-12-11-19(14-24-21)23-25-22(26-29-23)15-28-20-9-4-3-5-10-20/h3-14,16H,15H2,1-2H3
• InChIKey: ALOMIJPOKZZMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methoxyethyl)phenyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-[3-(1-methoxyethyl)phenyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-[3-(1-methoxyethyl)phenyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.876762
• LogD (pH = 7.4): 4.877946
• Log P: 4.877961
• 摩尔折射率: 120.9554 cm^3
• 极化性: 44.113594 Å^3
• 极化表面积: 70.27 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: 0
• Log P: 4.38
• LOG S: -5.76
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 7