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

• ChemBase编号: 392875
• 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)NC(CCn1nccc1)C
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NC(CCn1cccn1)C)OC
• InChI: InChI=1S/C21H27N5O4/c1-15(9-12-26-11-4-10-22-26)23-19(27)7-8-20-24-25-21(30-20)14-16-13-17(28-2)5-6-18(16)29-3/h4-6,10-11,13,15H,7-9,12,14H2,1-3H3,(H,23,27)
• InChIKey: DIVXGZSUTVORHN-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-[4-(1H-pyrazol-1-yl)butan-2-yl]propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[4-(pyrazol-1-yl)butan-2-yl]propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.596211
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.667388
• LogD (pH = 7.4): 0.66752243
• Log P: 0.66752416
• 摩尔折射率: 123.4021 cm^3
• 极化性: 42.37816 Å^3
• 极化表面积: 104.3 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: 1
• Log P: 0.23
• LOG S: -4.59
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 9