N-(2-methoxyphenyl)-3-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]propanamide

• ChemBase ID: 374282
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1nn(cc1C1COCC1)CCC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCn1nnc(c1)C1COCC1
• InChI: InChI=1S/C16H20N4O3/c1-22-15-5-3-2-4-13(15)17-16(21)6-8-20-10-14(18-19-20)12-7-9-23-11-12/h2-5,10,12H,6-9,11H2,1H3,(H,17,21)
• InChIKey: ZDQLUUZNGDGIAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-3-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]propanamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-3-[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]propanamide
• Synonyms: N-(2-methoxyphenyl)-3-[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.440873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.275568
• LogD (pH = 7.4): 1.2755677
• Log P: 1.2755715
• Molar Refractivity: 97.4301 cm^3
• Polarizability: 32.384113 Å^3
• Polar Surface Area: 78.27 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: 0.39
• LOG S: -1.84
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6