methyl 4-({1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)butanoate

• ChemBase ID: 350366
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1nnn(c1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C16H20N4O4/c1-23-13-7-5-12(6-8-13)10-20-11-14(18-19-20)16(22)17-9-3-4-15(21)24-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,22)
• InChIKey: SDEKSXYCSKPSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)butanoate
• IUPAC Traditional name: methyl 4-({1-[(4-methoxyphenyl)methyl]-1,2,3-triazol-4-yl}formamido)butanoate
• Synonyms: methyl 4-({[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722782
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1967496
• LogD (pH = 7.4): 1.1967316
• Log P: 1.1967499
• Molar Refractivity: 98.3054 cm^3
• Polarizability: 33.025032 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.07
• LOG S: -3.98
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 7