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

• ChemBase编号: 532090
• 分子式: C18H17ClN4O4
• 平均质量: 388.80498
• 单一同位素质量: 388.09383272
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H17ClN4O4/c1-2-26-18(25)16-8-7-14(27-16)9-20-17(24)15-11-23(22-21-15)10-12-3-5-13(19)6-4-12/h3-8,11H,2,9-10H2,1H3,(H,20,24)
• InChIKey: NNSLIDGJKJLKQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.445211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8739197
• LogD (pH = 7.4): 2.8738856
• Log P: 2.8739202
• 摩尔折射率: 109.9938 cm^3
• 极化性: 37.02367 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 8
• 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: -5.96
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 6