5-methoxy-3-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 817279
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: n1(c(=O)c2c(nc1)cccc2OC)Cc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)Cn1cnc2c(c1=O)c(OC)ccc2
• InChI: InChI=1S/C18H16N4O3/c1-24-11-6-7-12-14(8-11)21-16(20-12)9-22-10-19-13-4-3-5-15(25-2)17(13)18(22)23/h3-8,10H,9H2,1-2H3,(H,20,21)
• InChIKey: PCTXYZHXZDVQAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-methoxy-3-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]quinazolin-4-one
• Synonyms: 5-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9306262
• LogD (pH = 7.4): 1.6835538
• Log P: 1.7169731
• Molar Refractivity: 93.5726 cm^3
• Polarizability: 35.765186 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -3.58
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4