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

• ChemBase编号: 546510
• 分子式: C19H22N4O4S
• 平均质量: 402.46738
• 单一同位素质量: 402.1361762
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC(c1nccs1)C
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NC(c1nccs1)C)OC
• InChI: InChI=1S/C19H22N4O4S/c1-12(19-20-8-9-28-19)21-16(24)6-7-17-22-23-18(27-17)11-13-10-14(25-2)4-5-15(13)26-3/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,21,24)
• InChIKey: DSGIOBOWAYUOIY-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-(1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.98643595
• LogD (pH = 7.4): 0.9865943
• Log P: 0.9866051
• 摩尔折射率: 104.7674 cm^3
• 极化性: 39.706818 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.04943

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.08
• LOG S: -4.24
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7