methyl 4-(5-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 333121
• 分子式: C20H18N4O3S2
• 平均质量: 426.51192
• 单一同位素质量: 426.08203246
• SMILES: n1c(noc1CN(Cc1nc(sc1)c1sccc1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C20H18N4O3S2/c1-24(10-15-12-29-19(21-15)16-4-3-9-28-16)11-17-22-18(23-27-17)13-5-7-14(8-6-13)20(25)26-2/h3-9,12H,10-11H2,1-2H3
• InChIKey: ISTSSNJQGFYUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-{5-[(methyl{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1660194
• LogD (pH = 7.4): 4.4575806
• Log P: 4.4629126
• 摩尔折射率: 133.2705 cm^3
• 极化性: 43.531853 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.12
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7