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

• ChemBase编号: 572006
• 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)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC)C
• InChI: InChI=1S/C23H27N3O5/c1-15(16-6-5-7-18(12-16)28-2)24-21(27)10-11-22-25-26-23(31-22)14-17-13-19(29-3)8-9-20(17)30-4/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,24,27)/t15-/m1/s1
• InChIKey: OAQGEHHRBFHLCQ-OAHLLOKOSA-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-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.483704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9447854
• LogD (pH = 7.4): 1.9447854
• Log P: 1.9447854
• 摩尔折射率: 116.6201 cm^3
• 极化性: 44.37629 Å^3
• 极化表面积: 95.71 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: 1.42
• LOG S: -4.87
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 7