ethyl 2-amino-1-(furan-2-ylmethyl)-4,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 245992
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: c1(c(n(c(c1C)C)Cc1occc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)c(n(c1N)Cc1ccco1)C
• InChI: InChI=1S/C14H18N2O3/c1-4-18-14(17)12-9(2)10(3)16(13(12)15)8-11-6-5-7-19-11/h5-7H,4,8,15H2,1-3H3
• InChIKey: CFCDBQRTZQVPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-1-(furan-2-ylmethyl)-4,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2-amino-1-(furan-2-ylmethyl)-4,5-dimethylpyrrole-3-carboxylate
• 别名: ethyl 2-amino-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrole-3-carboxylate

登记号

• MDL号: MFCD06660776
• PubChem SID: 164301902
• PubChem CID: 4961893

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0451539
• LogD (pH = 7.4): 3.0451584
• Log P: 3.0451584
• 摩尔折射率: 73.6355 cm^3
• 极化性: 27.214783 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.753

产品相关信息

• 纯度: 95%