3-[(2,6-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 687807
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: n1(c(=O)c2c(nc1)cccc2OC)Cc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1Cn1cnc2c(c1=O)c(OC)ccc2)OC
• InChI: InChI=1S/C18H18N2O4/c1-22-14-7-5-8-15(23-2)12(14)10-20-11-19-13-6-4-9-16(24-3)17(13)18(20)21/h4-9,11H,10H2,1-3H3
• InChIKey: VJWGWFCIMNTFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[(2,6-dimethoxyphenyl)methyl]-5-methoxyquinazolin-4-one
• Synonyms: 3-(2,6-dimethoxybenzyl)-5-methoxyquinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1997375
• LogD (pH = 7.4): 2.1998754
• Log P: 2.1998773
• Molar Refractivity: 91.7983 cm^3
• Polarizability: 33.983086 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.54
• LOG S: -3.75
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 5