1-cyclohexyl-4-[3-(1-phenylethyl)-1,2-oxazole-5-carbonyl]piperazine

• ChemBase编号: 333542
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(cc(no1)C(c1ccccc1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CC(c1noc(c1)C(=O)N1CCN(CC1)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-17(18-8-4-2-5-9-18)20-16-21(27-23-20)22(26)25-14-12-24(13-15-25)19-10-6-3-7-11-19/h2,4-5,8-9,16-17,19H,3,6-7,10-15H2,1H3
• InChIKey: XYOXAWRUQXLVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[3-(1-phenylethyl)-1,2-oxazole-5-carbonyl]piperazine
• IUPAC传统名: 1-cyclohexyl-4-[3-(1-phenylethyl)-1,2-oxazole-5-carbonyl]piperazine
• 别名: 1-cyclohexyl-4-{[3-(1-phenylethyl)-5-isoxazolyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6209972
• LogD (pH = 7.4): 3.2964976
• Log P: 3.7108712
• 摩尔折射率: 107.2015 cm^3
• 极化性: 40.831097 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 4.12
• LOG S: -4.21
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4