3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(pyridin-4-yl)propyl]propanamide

• ChemBase编号: 337273
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC(c1ccncc1)CC
• Canonical SMILES: COc1ccc(c(c1)Cc1nnc(o1)CCC(=O)NC(c1ccncc1)CC)OC
• InChI: InChI=1S/C22H26N4O4/c1-4-18(15-9-11-23-12-10-15)24-20(27)7-8-21-25-26-22(30-21)14-16-13-17(28-2)5-6-19(16)29-3/h5-6,9-13,18H,4,7-8,14H2,1-3H3,(H,24,27)
• InChIKey: VAYUPNGTCLZICM-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-[1-(pyridin-4-yl)propyl]propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(pyridin-4-yl)propyl]propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-pyridinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.362217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2991024
• LogD (pH = 7.4): 1.405711
• Log P: 1.4073066
• 摩尔折射率: 112.524 cm^3
• 极化性: 42.80018 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.3
• LOG S: -4.46
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7