1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 643093
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(cc(o1)CN1CCN(C(=O)c2[nH]ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCN(CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c24-19(17-7-4-8-20-17)23-11-9-22(10-12-23)14-16-13-18(21-25-16)15-5-2-1-3-6-15/h1-8,13,20H,9-12,14H2
• InChIKey: TYCPDUSOAIKIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 1-[(3-phenylisoxazol-5-yl)methyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.757144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3399081
• LogD (pH = 7.4): 2.1306326
• Log P: 2.1603384
• 摩尔折射率: 96.3125 cm^3
• 极化性: 37.404827 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.54
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4