4-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-1-carbaldehyde

• ChemBase编号: 500214
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C1(C(=O)N2CCN(C=O)CC2)ON=C(C1)Cc1ccccc1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)C1ON=C(C1)Cc1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-12-18-6-8-19(9-7-18)16(21)15-11-14(17-22-15)10-13-4-2-1-3-5-13/h1-5,12,15H,6-11H2
• InChIKey: FHAUMQRYACSKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-1-carbaldehyde
• IUPAC传统名: 4-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-1-carbaldehyde
• 别名: 4-[(3-benzyl-4,5-dihydro-5-isoxazolyl)carbonyl]-1-piperazinecarbaldehyde

理论计算性质

JChem

• Acid pKa: 15.359488
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6151243
• LogD (pH = 7.4): 0.6219781
• Log P: 0.6220662
• 摩尔折射率: 80.6373 cm^3
• 极化性: 31.148762 Å^3
• 极化表面积: 62.21 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: 1.98
• LOG S: 0.2
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3