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

• ChemBase ID: 609733
• Molecular Formular: C17H13ClN4O2
• Molecular Mass: 340.76372
• Monoisotopic Mass: 340.07270336
• SMILES: n1(c(=O)c2c(nc1)cc(cc2)Cl)Cc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)Cn1cnc2c(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C17H13ClN4O2/c1-24-11-3-5-13-15(7-11)21-16(20-13)8-22-9-19-14-6-10(18)2-4-12(14)17(22)23/h2-7,9H,8H2,1H3,(H,20,21)
• InChIKey: HBKBYXIAUQSICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]quinazolin-4-one
• Synonyms: 7-chloro-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6924154
• LogD (pH = 7.4): 2.4452705
• Log P: 2.478689
• Molar Refractivity: 91.9142 cm^3
• Polarizability: 35.123672 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.05
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3