1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(thiophene-2-carbonyl)piperazine

• ChemBase编号: 616827
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: c1(C(=O)N2CCN(C(=O)c3sccc3)CC2)ncoc1C
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C14H15N3O3S/c1-10-12(15-9-20-10)14(19)17-6-4-16(5-7-17)13(18)11-3-2-8-21-11/h2-3,8-9H,4-7H2,1H3
• InChIKey: UQUVIQSDLFCARE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63961095
• LogD (pH = 7.4): 0.639611
• Log P: 0.639611
• 摩尔折射率: 78.2986 cm^3
• 极化性: 28.791117 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.88
• LOG S: -1.99
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2