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

• ChemBase编号: 472561
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C23H27N3O5/c1-28-18-6-4-5-16(13-18)11-12-24-21(27)9-10-22-25-26-23(31-22)15-17-14-19(29-2)7-8-20(17)30-3/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,27)
• InChIKey: UDWZXRUMARFMDM-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-[2-(3-methoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[2-(3-methoxyphenyl)ethyl]propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.758937
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8168715
• LogD (pH = 7.4): 1.8168715
• Log P: 1.8168715
• 摩尔折射率: 116.9563 cm^3
• 极化性: 44.378685 Å^3
• 极化表面积: 95.71 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: 1
• Log P: 0.95
• LOG S: -4.77
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 8