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

• ChemBase ID: 532090
• Molecular Formular: C18H17ClN4O4
• Molecular Mass: 388.80498
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[({1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)methyl]furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[({1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)methyl]furan-2-carboxylate
• Synonyms: ethyl 5-[({[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)methyl]-2-furoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.445211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8739197
• LogD (pH = 7.4): 2.8738856
• Log P: 2.8739202
• Molar Refractivity: 109.9938 cm^3
• Polarizability: 37.02367 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.84
• LOG S: -5.96
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 6