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

• ChemBase编号: 572577
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(C(=O)N2CC(N(CC2)C)C)noc(c1)CN1CCOCC1
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C15H24N4O3/c1-12-10-19(4-3-17(12)2)15(20)14-9-13(22-16-14)11-18-5-7-21-8-6-18/h9,12H,3-8,10-11H2,1-2H3
• InChIKey: QDXTWJGZAZLKLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,4-dimethylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-{[3-(3,4-dimethylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• 别名: 4-({3-[(3,4-dimethylpiperazin-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): -1.5500532
• LogD (pH = 7.4): -0.17060708
• Log P: -0.07177399
• 摩尔折射率: 83.9634 cm^3
• 极化性: 31.743362 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: -2.34
• LOG S: -0.76
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 3