6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 839684
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: n1c[nH]c2c1ccc(c2)CC1Cc2c(OC1)cccc2
• Canonical SMILES: c1ccc2c(c1)CC(CO2)Cc1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C17H16N2O/c1-2-4-17-14(3-1)8-13(10-20-17)7-12-5-6-15-16(9-12)19-11-18-15/h1-6,9,11,13H,7-8,10H2,(H,18,19)
• InChIKey: NNDHPIKMEOMOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3H-1,3-benzodiazole
• Synonyms: 6-(3,4-dihydro-2H-chromen-3-ylmethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.408033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.059285
• LogD (pH = 7.4): 3.515694
• Log P: 3.5296354
• Molar Refractivity: 78.5099 cm^3
• Polarizability: 31.444466 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.95
• LOG S: -4.5
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2