1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazine

• ChemBase编号: 719163
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-14-20-16(13-26-14)12-22-7-9-23(10-8-22)19(24)17-11-18(25-21-17)15-5-3-2-4-6-15/h2-6,11,13H,7-10,12H2,1H3
• InChIKey: FBQRRRHCKRYPOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9050732
• LogD (pH = 7.4): 2.022067
• Log P: 2.0237825
• 摩尔折射率: 100.8031 cm^3
• 极化性: 39.242348 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.35
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4