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

• ChemBase编号: 550634
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(oc(c1CN1CC(=O)N(CC1)C1CCCC1)C)c1occc1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C18H23N3O3/c1-13-15(19-18(24-13)16-7-4-10-23-16)11-20-8-9-21(17(22)12-20)14-5-2-3-6-14/h4,7,10,14H,2-3,5-6,8-9,11-12H2,1H3
• InChIKey: RZXVGILMNGUYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[2-(2-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): 1.3837476
• LogD (pH = 7.4): 1.5220718
• Log P: 1.5241538
• 摩尔折射率: 99.5745 cm^3
• 极化性: 34.93318 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: 2.84
• LOG S: -1.7
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4