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

• ChemBase编号: 490903
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: n1c(noc1CN1CCN(Cc2nc(sc2)C)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N5O3S/c1-13-20-15(11-28-13)9-23-4-6-24(7-5-23)10-18-21-19(22-27-18)14-2-3-16-17(8-14)26-12-25-16/h2-3,8,11H,4-7,9-10,12H2,1H3
• InChIKey: QFRHMYWQEYVFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-{[3-(1,3-benzodioxol-5-yl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5221001
• LogD (pH = 7.4): 2.4009185
• Log P: 2.4389133
• 摩尔折射率: 115.5114 cm^3
• 极化性: 40.7163 Å^3
• 极化表面积: 76.75 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: 8
• 质子供体: 0
• Log P: 2.12
• LOG S: -0.65
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 5