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

• ChemBase编号: 825451
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c1(c2nc(nnc2)NCc2oc(C(=O)OCC)cc2)oc(cc1)C
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNc1nncc(n1)c1ccc(o1)C
• InChI: InChI=1S/C16H16N4O4/c1-3-22-15(21)14-7-5-11(24-14)8-17-16-19-12(9-18-20-16)13-6-4-10(2)23-13/h4-7,9H,3,8H2,1-2H3,(H,17,19,20)
• InChIKey: UBWFXNHODUAVFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.453596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5794141
• LogD (pH = 7.4): 1.5793825
• Log P: 1.5794191
• 摩尔折射率: 88.6851 cm^3
• 极化性: 33.003895 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.9
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 5