3-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]-1,2-benzothiazole

• ChemBase编号: 702296
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(C(=O)N2CCN(c3nsc4c3cccc4)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCN(CC1)c1nsc2c1cccc2)C
• InChI: InChI=1S/C18H20N4O2S/c1-3-15-19-12(2)16(24-15)18(23)22-10-8-21(9-11-22)17-13-6-4-5-7-14(13)25-20-17/h4-7H,3,8-11H2,1-2H3
• InChIKey: MJWPHODQVWCZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]-1,2-benzothiazole
• IUPAC传统名: 3-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]-1,2-benzothiazole
• 别名: 3-{4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]piperazin-1-yl}-1,2-benzisothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4853592
• LogD (pH = 7.4): 2.4859872
• Log P: 2.485995
• 摩尔折射率: 98.2132 cm^3
• 极化性: 37.189728 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.48
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3