2-[3-(furan-2-yl)-5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 542428
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: n1c(nn(c1C1Cc2c(OC1)c(OC)ccc2)CCO)c1occc1
• Canonical SMILES: OCCn1nc(nc1C1COc2c(C1)cccc2OC)c1ccco1
• InChI: InChI=1S/C18H19N3O4/c1-23-14-5-2-4-12-10-13(11-25-16(12)14)18-19-17(15-6-3-9-24-15)20-21(18)7-8-22/h2-6,9,13,22H,7-8,10-11H2,1H3
• InChIKey: YYAFRZLAERWKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(furan-2-yl)-5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[3-(2-furyl)-5-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.228771
• LogD (pH = 7.4): 2.2287805
• Log P: 2.2287805
• Molar Refractivity: 113.0077 cm^3
• Polarizability: 35.08998 Å^3
• Polar Surface Area: 82.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.8
• LOG S: -3.23
• Polar Surface Area: 82.54 Å^2
• Rotatable Bonds: 5