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

• ChemBase编号: 443074
• 分子式: C18H20ClN5OS
• 平均质量: 389.9023
• 单一同位素质量: 389.10770897
• SMILES: n1c(noc1CN1CCN(Cc2nc(sc2)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H20ClN5OS/c1-13-20-16(12-26-13)10-23-5-7-24(8-6-23)11-17-21-18(22-25-17)14-3-2-4-15(19)9-14/h2-4,9,12H,5-8,10-11H2,1H3
• InChIKey: YEBHZRGUSQKUEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.395096
• LogD (pH = 7.4): 3.2776155
• Log P: 3.3160028
• 摩尔折射率: 114.5493 cm^3
• 极化性: 40.101093 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.18
• LOG S: -2.16
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5