methyl 5-[(diethylamino)methyl]furan-2-carboxylate

• ChemBase编号: 120415
• 分子式: C11H17NO3
• 平均质量: 211.25758
• 单一同位素质量: 211.12084341
• SMILES: c1(oc(cc1)CN(CC)CC)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc(o1)C(=O)OC)CC
• InChI: InChI=1S/C11H17NO3/c1-4-12(5-2)8-9-6-7-10(15-9)11(13)14-3/h6-7H,4-5,8H2,1-3H3
• InChIKey: BZGPZAHMZYQRBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(diethylamino)methyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-[(diethylamino)methyl]furan-2-carboxylate
• 别名: methyl 5-((diethylamino)methyl)furan-2-carboxylate

登记号

• PubChem SID: 162214768
• PubChem CID: 915400

理论计算性质

• LogD (pH = 5.5): -1.1258136
• LogD (pH = 7.4): 0.644568
• Log P: 1.6119832
• 摩尔折射率: 58.3916 cm^3
• 极化性: 22.364824 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0