ethyl 5-({[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]formamido}methyl)furan-2-carboxylate

• ChemBase编号: 386571
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C20H22N4O4/c1-2-27-20(26)18-11-10-16(28-18)13-21-19(25)17-14-24(23-22-17)12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,14H,2,6,9,12-13H2,1H3,(H,21,25)
• InChIKey: NBEKHUDRSBDRQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]formamido}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[1-(3-phenylpropyl)-1,2,3-triazol-4-yl]formamido}methyl)furan-2-carboxylate
• 别名: ethyl 5-[({[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 11.454396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.003105
• LogD (pH = 7.4): 3.0030715
• Log P: 3.0031054
• 摩尔折射率: 114.545 cm^3
• 极化性: 38.689198 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.2
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 8