methyl 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 848910
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: n1c(c(oc1c1occc1)C)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C16H20N2O4/c1-11-12(17-15(22-11)14-7-5-9-21-14)10-18-8-4-3-6-13(18)16(19)20-2/h5,7,9,13H,3-4,6,8,10H2,1-2H3
• InChIKey: AEAMBQNYQSMPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5663201
• LogD (pH = 7.4): 1.9022684
• Log P: 1.9087839
• 摩尔折射率: 90.1711 cm^3
• 极化性: 31.548899 Å^3
• 极化表面积: 68.71 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: 2.51
• LOG S: -1.88
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 4