methyl 2-[methyl({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]acetate

• ChemBase编号: 603617
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N(CC(=O)OC)C)cc1
• Canonical SMILES: COC(=O)CN(c1ccc(cn1)c1onc(n1)CCCc1ccccc1)C
• InChI: InChI=1S/C20H22N4O3/c1-24(14-19(25)26-2)18-12-11-16(13-21-18)20-22-17(23-27-20)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3
• InChIKey: HHWHFPBJDLVCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[methyl({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]acetate
• IUPAC传统名: methyl 2-[methyl({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]acetate
• 别名: methyl N-methyl-N-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}glycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.20855
• LogD (pH = 7.4): 4.208649
• Log P: 4.2086506
• 摩尔折射率: 113.7629 cm^3
• 极化性: 39.05106 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.41
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8