3-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]propane-1,2-diol

• ChemBase ID: 745345
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: n1nc(cn1CC(O)CO)c1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OCC(Cn1nnc(c1)c1ccc2c(c1)CC(O2)(C)C)O
• InChI: InChI=1S/C15H19N3O3/c1-15(2)6-11-5-10(3-4-14(11)21-15)13-8-18(17-16-13)7-12(20)9-19/h3-5,8,12,19-20H,6-7,9H2,1-2H3
• InChIKey: XODXFXVBGMCETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]propane-1,2-diol
• IUPAC Traditional name: 3-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2,3-triazol-1-yl]propane-1,2-diol
• Synonyms: 3-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.858068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3122368
• LogD (pH = 7.4): 1.3122375
• Log P: 1.3122377
• Molar Refractivity: 89.1672 cm^3
• Polarizability: 31.128653 Å^3
• Polar Surface Area: 80.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -2.15
• Polar Surface Area: 80.4 Å^2
• Rotatable Bonds: 4