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

• ChemBase编号: 428030
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: n1c(sc(c1C)C)CCNC(=O)CCc1nnc(o1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)Cc1nnc(o1)CCC(=O)NCCc1sc(c(n1)C)C)OC
• InChI: InChI=1S/C21H26N4O4S/c1-13-14(2)30-21(23-13)9-10-22-18(26)7-8-19-24-25-20(29-19)12-15-11-16(27-3)5-6-17(15)28-4/h5-6,11H,7-10,12H2,1-4H3,(H,22,26)
• InChIKey: QDHNNHPGKYSMLZ-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-(dimethyl-1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.624222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4309151
• LogD (pH = 7.4): 1.4320698
• Log P: 1.4320846
• 摩尔折射率: 114.6207 cm^3
• 极化性: 43.20895 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: 0.79
• LOG S: -5.34
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 8