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

• ChemBase编号: 612317
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)C1CCCC1)c1cscc1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C18H23N3O2S/c1-13-16(19-18(23-13)14-6-9-24-12-14)10-20-7-8-21(17(22)11-20)15-4-2-3-5-15/h6,9,12,15H,2-5,7-8,10-11H2,1H3
• InChIKey: DAWYEQPITWCNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[5-methyl-2-(3-thienyl)-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): 2.0669265
• LogD (pH = 7.4): 2.2415986
• Log P: 2.2443492
• 摩尔折射率: 104.2894 cm^3
• 极化性: 36.71561 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: 3.37
• LOG S: -2.59
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4