1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(thian-4-yl)piperazine

• ChemBase编号: 509348
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H23N3O2S/c23-19(17-14-18(24-20-17)15-4-2-1-3-5-15)22-10-8-21(9-11-22)16-6-12-25-13-7-16/h1-5,14,16H,6-13H2
• InChIKey: QHUJJFFZHWORME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(thian-4-yl)piperazine
• 别名: 1-[(5-phenyl-3-isoxazolyl)carbonyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3520031
• LogD (pH = 7.4): 1.9654262
• Log P: 2.2886403
• 摩尔折射率: 101.5167 cm^3
• 极化性: 39.81371 Å^3
• 极化表面积: 49.58 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: 1.21
• LOG S: -2.84
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3