4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 388953
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C1(=O)N(CCN(C1C)Cc1cc(no1)C1CCCCC1)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1onc(c1)C1CCCCC1)C
• InChI: InChI=1S/C19H31N3O2/c1-14(2)12-22-10-9-21(15(3)19(22)23)13-17-11-18(20-24-17)16-7-5-4-6-8-16/h11,14-16H,4-10,12-13H2,1-3H3
• InChIKey: LAFSDTYDAMJOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(3-cyclohexyl-5-isoxazolyl)methyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9169438
• LogD (pH = 7.4): 3.198904
• Log P: 3.203997
• 摩尔折射率: 95.6832 cm^3
• 极化性: 36.970646 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5