4-(2H-1,3-benzodioxol-5-yl)-3-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 665433
• Molecular Formular: C14H16N4O4
• Molecular Mass: 304.30124
• Monoisotopic Mass: 304.11715501
• SMILES: n1(c(n[nH]c1=O)CN1CCOCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccc2c(c1)OCO2)CN1CCOCC1
• InChI: InChI=1S/C14H16N4O4/c19-14-16-15-13(8-17-3-5-20-6-4-17)18(14)10-1-2-11-12(7-10)22-9-21-11/h1-2,7H,3-6,8-9H2,(H,16,19)
• InChIKey: JUUYPUXUAONURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-3-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-5-(morpholin-4-ylmethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(1,3-benzodioxol-5-yl)-5-(morpholin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.08508
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5859791
• LogD (pH = 7.4): 0.60938597
• Log P: 0.6180076
• Molar Refractivity: 76.1103 cm^3
• Polarizability: 29.592356 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -2.14
• Polar Surface Area: 81.61 Å^2
• Rotatable Bonds: 3