1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methylimidazolidin-2-one

• ChemBase编号: 433017
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: C1(=O)N(Cc2cc(no2)C2CCCCC2)CCN1C
• Canonical SMILES: O=C1N(C)CCN1Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C14H21N3O2/c1-16-7-8-17(14(16)18)10-12-9-13(15-19-12)11-5-3-2-4-6-11/h9,11H,2-8,10H2,1H3
• InChIKey: PUUIRRPVMMQODK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methylimidazolidin-2-one
• IUPAC传统名: 1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methylimidazolidin-2-one
• 别名: 1-[(3-cyclohexylisoxazol-5-yl)methyl]-3-methylimidazolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6132354
• LogD (pH = 7.4): 1.6132375
• Log P: 1.6132375
• 摩尔折射率: 72.4862 cm^3
• 极化性: 27.401814 Å^3
• 极化表面积: 49.58 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.99
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3