7-[(3-benzyl-1H-1,2,4-triazol-5-yl)methoxy]-4-ethyl-2H-chromen-2-one

• ChemBase ID: 728648
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: n1c(n[nH]c1COc1cc2oc(=O)cc(c2cc1)CC)Cc1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H19N3O3/c1-2-15-11-21(25)27-18-12-16(8-9-17(15)18)26-13-20-22-19(23-24-20)10-14-6-4-3-5-7-14/h3-9,11-12H,2,10,13H2,1H3,(H,22,23,24)
• InChIKey: CJEGGOILEVMDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-benzyl-1H-1,2,4-triazol-5-yl)methoxy]-4-ethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[(5-benzyl-2H-1,2,4-triazol-3-yl)methoxy]-4-ethylchromen-2-one
• Synonyms: 7-[(3-benzyl-1H-1,2,4-triazol-5-yl)methoxy]-4-ethyl-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.69697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.09781
• LogD (pH = 7.4): 4.0773287
• Log P: 4.098097
• Molar Refractivity: 103.0422 cm^3
• Polarizability: 38.768394 Å^3
• Polar Surface Area: 77.1 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: 3.96
• LOG S: -5.21
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 6