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

• ChemBase编号: 787379
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(c2nc(no2)CN2CCN(CC2)C)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)c1onc(n1)CN1CCN(CC1)C
• InChI: InChI=1S/C14H21N5OS/c1-3-4-13-15-11(10-21-13)14-16-12(17-20-14)9-19-7-5-18(2)6-8-19/h10H,3-9H2,1-2H3
• InChIKey: SEOKASUQPDKWTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18665929
• LogD (pH = 7.4): 1.8814307
• Log P: 2.3231854
• 摩尔折射率: 94.3842 cm^3
• 极化性: 32.352085 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: 1.56
• LOG S: -1.77
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5