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

• ChemBase编号: 647720
• 分子式: C20H23N5O3S
• 平均质量: 413.49332
• 单一同位素质量: 413.15216062
• SMILES: n1c(noc1CN1CCN(Cc2nc(sc2)C)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C20H23N5O3S/c1-14-21-17(13-29-14)11-24-7-9-25(10-8-24)12-18-22-19(23-28-18)15-3-5-16(6-4-15)20(26)27-2/h3-6,13H,7-12H2,1-2H3
• InChIKey: DDHJGSQJSDBXBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8864807
• LogD (pH = 7.4): 2.7689068
• Log P: 2.807284
• 摩尔折射率: 121.7698 cm^3
• 极化性: 42.665306 Å^3
• 极化表面积: 84.59 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: 8
• 质子供体: 0
• Log P: 2.44
• LOG S: -1.84
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6