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

• ChemBase编号: 443118
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)CCc1ccccc1OC)CCn1cccn1
• InChI: InChI=1S/C21H27N5O3/c1-3-25(15-16-26-14-6-13-22-26)21(27)12-11-20-24-23-19(29-20)10-9-17-7-4-5-8-18(17)28-2/h4-8,13-14H,3,9-12,15-16H2,1-2H3
• InChIKey: FOOJTGGYLRVDMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3735806
• LogD (pH = 7.4): 1.3737117
• Log P: 1.3737134
• 摩尔折射率: 121.901 cm^3
• 极化性: 41.60394 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.72
• LOG S: -3.92
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 9