ethyl 4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 505211
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: n1c(oc(c1CN1CCN(C(=O)OCC)CC1)C)c1oc(cc1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C17H23N3O4/c1-4-22-17(21)20-9-7-19(8-10-20)11-14-13(3)24-16(18-14)15-6-5-12(2)23-15/h5-6H,4,7-11H2,1-3H3
• InChIKey: KUEUCTDCDGFXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1355847
• LogD (pH = 7.4): 1.4659001
• Log P: 1.4722584
• 摩尔折射率: 99.2733 cm^3
• 极化性: 34.45781 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.45
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3