3-[4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]pyrrolidin-2-one

• ChemBase ID: 654588
• Molecular Formular: C14H14N4O4
• Molecular Mass: 302.28536
• Monoisotopic Mass: 302.10150495
• SMILES: n1(nnc(c1)c1c(cc2c(c1)OCO2)OC)C1C(=O)NCC1
• Canonical SMILES: COc1cc2OCOc2cc1c1nnn(c1)C1CCNC1=O
• InChI: InChI=1S/C14H14N4O4/c1-20-11-5-13-12(21-7-22-13)4-8(11)9-6-18(17-16-9)10-2-3-15-14(10)19/h4-6,10H,2-3,7H2,1H3,(H,15,19)
• InChIKey: AENBWOCMUZTBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]pyrrolidin-2-one
• IUPAC Traditional name: 3-[4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1,2,3-triazol-1-yl]pyrrolidin-2-one
• Synonyms: 3-[4-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.211728
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5139751
• LogD (pH = 7.4): 0.51397514
• Log P: 0.51397574
• Molar Refractivity: 85.7579 cm^3
• Polarizability: 30.092007 Å^3
• Polar Surface Area: 87.5 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: -1.21
• LOG S: -1.68
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 3