methyl 2-{[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazol-4-yl]formamido}acetate

• ChemBase ID: 830929
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C17H16N4O3/c1-24-16(22)9-18-17(23)15-11-21(20-19-15)10-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,11H,9-10H2,1H3,(H,18,23)
• InChIKey: JYSZFMLJMLBGRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazol-4-yl]formamido}acetate
• IUPAC Traditional name: methyl 2-{[1-(naphthalen-1-ylmethyl)-1,2,3-triazol-4-yl]formamido}acetate
• Synonyms: methyl N-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.654043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8182236
• LogD (pH = 7.4): 1.8182025
• Log P: 1.818224
• Molar Refractivity: 98.838 cm^3
• Polarizability: 34.24888 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.66
• LOG S: -4.13
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 5