N-{4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl}acetamide

• ChemBase ID: 420391
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1nc(cn1CC1Oc2c(OC1)cccc2)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H18N4O3/c1-13(24)20-15-8-6-14(7-9-15)17-11-23(22-21-17)10-16-12-25-18-4-2-3-5-19(18)26-16/h2-9,11,16H,10,12H2,1H3,(H,20,24)
• InChIKey: QOZYTAKLIXCZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazol-4-yl]phenyl}acetamide
• Synonyms: N-{4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6656356
• LogD (pH = 7.4): 2.6656363
• Log P: 2.6656365
• Molar Refractivity: 107.6622 cm^3
• Polarizability: 37.753056 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.56
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4