4-{[3-(3-ethyl-4-methylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine

• ChemBase编号: 657667
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(C(=O)N2CC(N(CC2)C)CC)noc(c1)CN1CCOCC1
• Canonical SMILES: CCC1CN(CCN1C)C(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H26N4O3/c1-3-13-11-20(5-4-18(13)2)16(21)15-10-14(23-17-15)12-19-6-8-22-9-7-19/h10,13H,3-9,11-12H2,1-2H3
• InChIKey: JNWVZICKBLELMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-ethyl-4-methylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-{[3-(3-ethyl-4-methylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• 别名: 4-({3-[(3-ethyl-4-methylpiperazin-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): -1.3229609
• LogD (pH = 7.4): 0.27051845
• Log P: 0.4507484
• 摩尔折射率: 88.4874 cm^3
• 极化性: 33.576157 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: -1.81
• LOG S: -1.31
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4