3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(3-methoxyphenyl)ethyl]-N-methylpropanamide

• ChemBase编号: 410362
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1ccc(c(c1)Cc1nnc(o1)CCC(=O)N(C(c1cccc(c1)OC)C)C)OC
• InChI: InChI=1S/C24H29N3O5/c1-16(17-7-6-8-19(13-17)29-3)27(2)24(28)12-11-22-25-26-23(32-22)15-18-14-20(30-4)9-10-21(18)31-5/h6-10,13-14,16H,11-12,15H2,1-5H3
• InChIKey: IZSQRMQQOJGBIM-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-(3-methoxyphenyl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(3-methoxyphenyl)ethyl]-N-methylpropanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1684613
• LogD (pH = 7.4): 2.1684613
• Log P: 2.1684613
• 摩尔折射率: 121.5168 cm^3
• 极化性: 46.212505 Å^3
• 极化表面积: 86.92 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: 0
• Log P: 1.21
• LOG S: -3.7
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 7