N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 536871
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: O1C(C(NC(=O)CCn2ncnc2)C)COc2c1cccc2
• Canonical SMILES: O=C(NC(C1COc2c(O1)cccc2)C)CCn1cncn1
• InChI: InChI=1S/C15H18N4O3/c1-11(18-15(20)6-7-19-10-16-9-17-19)14-8-21-12-4-2-3-5-13(12)22-14/h2-5,9-11,14H,6-8H2,1H3,(H,18,20)
• InChIKey: ZFQGHVZYQQCSJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.805312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63726825
• LogD (pH = 7.4): 0.63750815
• Log P: 0.6375112
• Molar Refractivity: 90.7738 cm^3
• Polarizability: 30.618307 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -2.62
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5