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

• ChemBase编号: 479932
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCCOc1cnccc1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCCOc1cccnc1
• InChI: InChI=1S/C21H24N4O4/c1-27-18-7-3-2-5-16(18)8-10-20-24-25-21(29-20)11-9-19(26)23-13-14-28-17-6-4-12-22-15-17/h2-7,12,15H,8-11,13-14H2,1H3,(H,23,26)
• InChIKey: HRONSVXNYGEBPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]propanamide
• IUPAC传统名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]propanamide
• 别名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(3-pyridinyloxy)ethyl]propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.989062
• Log P: 0.9900256
• 摩尔折射率: 107.6586 cm^3
• 极化性: 40.900692 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.537285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9207431

Provided by Chembridge

• Log P: 0.46
• LOG S: -4.38
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 7
• 质子供体: 1