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

• ChemBase编号: 824025
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: n1c(noc1C)CN1CCN(C(=O)Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C14H19N5O2S/c1-10-15-13(17-21-10)8-18-3-5-19(6-4-18)14(20)7-12-9-22-11(2)16-12/h9H,3-8H2,1-2H3
• InChIKey: PHUHBIFSOVMLFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50535095
• LogD (pH = 7.4): 0.52951485
• Log P: 0.5298311
• 摩尔折射率: 83.4885 cm^3
• 极化性: 31.327234 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.06
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4