6,7-dimethoxy-3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 568675
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)Cc1nc2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H18N4O4/c1-25-11-4-5-13-15(6-11)22-18(21-13)9-23-10-20-14-8-17(27-3)16(26-2)7-12(14)19(23)24/h4-8,10H,9H2,1-3H3,(H,21,22)
• InChIKey: ATMMSUVUPTXEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.791648
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6612591
• LogD (pH = 7.4): 1.5109211
• Log P: 1.5593019
• Molar Refractivity: 100.0358 cm^3
• Polarizability: 38.290924 Å^3
• Polar Surface Area: 89.04 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: 2.16
• LOG S: -3.71
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 5