1-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 354512
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCOc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCCOc1ccccc1
• InChI: InChI=1S/C16H20N4O3/c21-16(17-8-10-23-13-5-2-1-3-6-13)15-12-20(19-18-15)11-14-7-4-9-22-14/h1-3,5-6,12,14H,4,7-11H2,(H,17,21)
• InChIKey: DMUIPCVUEZZFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-phenoxyethyl)-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.69774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.543035
• LogD (pH = 7.4): 1.543016
• Log P: 1.5430354
• Molar Refractivity: 95.7284 cm^3
• Polarizability: 32.194412 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -3.9
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7