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

• ChemBase编号: 774386
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: n1c(noc1CNC(=O)Cc1nc(sc1)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H18N4O4S/c1-10-19-12(9-26-10)7-15(22)18-8-16-20-17(21-25-16)11-4-5-13(23-2)14(6-11)24-3/h4-6,9H,7-8H2,1-3H3,(H,18,22)
• InChIKey: SRYIWOAKYDTUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.03296
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9167039
• LogD (pH = 7.4): 1.9180472
• Log P: 1.9180738
• 摩尔折射率: 106.2548 cm^3
• 极化性: 36.699326 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.6
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7