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

• ChemBase编号: 538116
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(cc(no1)CNC1CCN(C(=O)OCC)CC1)c1occc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C16H21N3O4/c1-2-21-16(20)19-7-5-12(6-8-19)17-11-13-10-15(23-18-13)14-4-3-9-22-14/h3-4,9-10,12,17H,2,5-8,11H2,1H3
• InChIKey: FYJWVQGBSNMVBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8237648
• LogD (pH = 7.4): -0.10497485
• Log P: 0.83488464
• 摩尔折射率: 83.7249 cm^3
• 极化性: 33.434727 Å^3
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.07
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 6