(3S)-1-ethyl-4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one

• ChemBase编号: 642395
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)N(CC1)CC)C)c1cocc1
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C16H21N3O3/c1-4-18-6-7-19(11(2)16(18)20)9-14-12(3)22-15(17-14)13-5-8-21-10-13/h5,8,10-11H,4,6-7,9H2,1-3H3/t11-/m0/s1
• InChIKey: JCZWNEBNNBTJJT-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-ethyl-4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-1-ethyl-4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one
• 别名: (3S)-1-ethyl-4-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-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): 0.8987705
• LogD (pH = 7.4): 1.1701877
• Log P: 1.1750231
• 摩尔折射率: 92.5263 cm^3
• 极化性: 31.974834 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: 2.47
• LOG S: -0.48
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 3