methyl 5-(pyrrolidin-1-ylmethyl)furan-2-carboxylate

• ChemBase编号: 120896
• 分子式: C11H15NO3
• 平均质量: 209.2417
• 单一同位素质量: 209.10519335
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C11H15NO3/c1-14-11(13)10-5-4-9(15-10)8-12-6-2-3-7-12/h4-5H,2-3,6-8H2,1H3
• InChIKey: HDGDSGGAXRHUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(pyrrolidin-1-ylmethyl)furan-2-carboxylate
• IUPAC传统名: methyl 5-(pyrrolidin-1-ylmethyl)furan-2-carboxylate
• 别名: methyl 5-(pyrrolidin-1-ylmethyl)furan-2-carboxylate

登记号

• PubChem SID: 162215249
• PubChem CID: 805650

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1828624
• LogD (pH = 7.4): 0.58344615
• Log P: 1.3041648
• 摩尔折射率: 56.4354 cm^3
• 极化性: 21.645786 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true