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

• ChemBase编号: 467968
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)C1CCCCC1)c1cocc1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C19H25N3O3/c1-14-17(20-19(25-14)15-7-10-24-13-15)11-21-8-9-22(18(23)12-21)16-5-3-2-4-6-16/h7,10,13,16H,2-6,8-9,11-12H2,1H3
• InChIKey: LANKMYUBUFFVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclohexyl-4-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8879737
• LogD (pH = 7.4): 2.046279
• Log P: 2.0487213
• 摩尔折射率: 104.298 cm^3
• 极化性: 36.764572 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -1.7
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4