methyl 3-({[1-(pyridin-2-yl)ethyl]amino}methyl)furan-2-carboxylate

• ChemBase编号: 267410
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: c1(c(cco1)CNC(c1ncccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1occc1CNC(c1ccccn1)C
• InChI: InChI=1S/C14H16N2O3/c1-10(12-5-3-4-7-15-12)16-9-11-6-8-19-13(11)14(17)18-2/h3-8,10,16H,9H2,1-2H3
• InChIKey: UROSVQYEAWQLMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[1-(pyridin-2-yl)ethyl]amino}methyl)furan-2-carboxylate
• IUPAC传统名: methyl 3-({[1-(pyridin-2-yl)ethyl]amino}methyl)furan-2-carboxylate
• 别名: methyl 3-({[1-(pyridin-2-yl)ethyl]amino}methyl)furan-2-carboxylate

登记号

• MDL号: MFCD12591398
• PubChem SID: 164323320
• PubChem CID: 43435734

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7780012
• LogD (pH = 7.4): 1.7083358
• Log P: 1.7523551
• 摩尔折射率: 70.1496 cm^3
• 极化性: 27.370888 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.625

产品相关信息

• 纯度: 95%