4-({3-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)morpholine

• ChemBase编号: 737397
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N1CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)C(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H24N4O3/c1-2-3-18-4-6-20(7-5-18)16(21)15-12-14(23-17-15)13-19-8-10-22-11-9-19/h2,12H,1,3-11,13H2
• InChIKey: VYMZIAAWXHOUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)morpholine
• IUPAC传统名: 4-({3-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)morpholine
• 别名: 4-({3-[(4-allylpiperazin-1-yl)carbonyl]isoxazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.68388224
• LogD (pH = 7.4): 0.21491559
• Log P: 0.2429008
• 摩尔折射率: 88.7073 cm^3
• 极化性: 33.329674 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.04
• LOG S: -1.1
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 5