6-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 864126
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: [nH]1c(=O)c2c([nH]c1=O)ccc(c2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1ccc2c(c1)c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C16H14N2O4/c1-21-13-6-4-10(8-14(13)22-2)9-3-5-12-11(7-9)15(19)18-16(20)17-12/h3-8H,1-2H3,(H2,17,18,19,20)
• InChIKey: YLYBIFMPNJHMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 6-(3,4-dimethoxyphenyl)-1,3-dihydroquinazoline-2,4-dione
• Synonyms: 6-(3,4-dimethoxyphenyl)quinazoline-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.607834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.728797
• LogD (pH = 7.4): 2.7261794
• Log P: 2.7288303
• Molar Refractivity: 81.8387 cm^3
• Polarizability: 31.447767 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -2.9
• Polar Surface Area: 84.18 Å^2
• Rotatable Bonds: 3