(4-{[4-(3,5-dimethyl-1-benzofuran-2-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol

• ChemBase ID: 597196
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c1(c2c(c3c(o2)ccc(c3)C)C)nnn(c1)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C20H19N3O2/c1-13-3-8-19-17(9-13)14(2)20(25-19)18-11-23(22-21-18)10-15-4-6-16(12-24)7-5-15/h3-9,11,24H,10,12H2,1-2H3
• InChIKey: DJZANTAMAIOURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[4-(3,5-dimethyl-1-benzofuran-2-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (4-{[4-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,3-triazol-1-yl]methyl}phenyl)methanol
• Synonyms: (4-{[4-(3,5-dimethyl-1-benzofuran-2-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.116396
• LogD (pH = 7.4): 4.1163964
• Log P: 4.1163964
• Molar Refractivity: 108.3121 cm^3
• Polarizability: 38.98111 Å^3
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -4.6
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 4