N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 642371
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OC)CC2OCCC2)[nH]nnc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cnn[nH]1)CC1CCCO1
• InChI: InChI=1S/C16H20N4O3/c1-22-13-6-4-12(5-7-13)10-20(11-14-3-2-8-23-14)16(21)15-9-17-19-18-15/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,17,18,19)
• InChIKey: IZQFFFPPGCETMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-(4-methoxybenzyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1249228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0100162
• LogD (pH = 7.4): -0.033065416
• Log P: 1.0999384
• Molar Refractivity: 86.1822 cm^3
• Polarizability: 32.26616 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -2.99
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6