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

• ChemBase编号: 434129
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC)CCn1cccn1
• InChI: InChI=1S/C21H27N5O4/c1-4-25(12-13-26-11-5-10-22-26)21(27)9-8-19-23-24-20(30-19)15-16-14-17(28-2)6-7-18(16)29-3/h5-7,10-11,14H,4,8-9,12-13,15H2,1-3H3
• InChIKey: XPZGHJSURJTHJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7713407
• LogD (pH = 7.4): 0.77147174
• Log P: 0.77147347
• 摩尔折射率: 123.7632 cm^3
• 极化性: 42.378105 Å^3
• 极化表面积: 95.51 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: 8
• 质子供体: 0
• Log P: 0.43
• LOG S: -3.25
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 8