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

• ChemBase ID: 693951
• Molecular Formular: C13H15N3O5
• Molecular Mass: 293.2753
• Monoisotopic Mass: 293.1011706
• SMILES: c1(nnn(c1)CC(O)CO)c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1c1cn(nn1)CC(CO)O
• InChI: InChI=1S/C13H15N3O5/c1-19-11-3-13-12(20-7-21-13)2-9(11)10-5-16(15-14-10)4-8(18)6-17/h2-3,5,8,17-18H,4,6-7H2,1H3
• InChIKey: NIFSRYXMCQSVJB-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]propane-1,2-diol
• IUPAC Traditional name: 3-[4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1,2,3-triazol-1-yl]propane-1,2-diol
• Synonyms: 3-[4-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.857341
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.19843018
• LogD (pH = 7.4): 0.1984308
• Log P: 0.19843097
• Molar Refractivity: 82.5675 cm^3
• Polarizability: 28.9457 Å^3
• Polar Surface Area: 98.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.35
• LOG S: -1.04
• Polar Surface Area: 98.86 Å^2
• Rotatable Bonds: 5