6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 590762
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: O1c2c(CC(C1)Cc1cc3[nH]cnc3cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C18H18N2O2/c1-21-17-4-2-3-14-8-13(10-22-18(14)17)7-12-5-6-15-16(9-12)20-11-19-15/h2-6,9,11,13H,7-8,10H2,1H3,(H,19,20)
• InChIKey: HRKYQKJISHGLOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3H-1,3-benzodiazole
• Synonyms: 6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.408033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9016137
• LogD (pH = 7.4): 3.3580227
• Log P: 3.3719642
• Molar Refractivity: 84.9731 cm^3
• Polarizability: 33.933132 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.77
• LOG S: -4.57
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3