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

• ChemBase编号: 547438
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1noc(c1)c1ccccc1)C1CCCO1
• InChI: InChI=1S/C19H21N3O4/c23-18(15-13-17(26-20-15)14-5-2-1-3-6-14)21-8-10-22(11-9-21)19(24)16-7-4-12-25-16/h1-3,5-6,13,16H,4,7-12H2
• InChIKey: NZFVDPITYQDUPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.929195
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1065066
• LogD (pH = 7.4): 1.1065066
• Log P: 1.1065066
• 摩尔折射率: 95.0745 cm^3
• 极化性: 37.143738 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.4
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3