6,7-dimethoxy-3-[(5-methylfuran-2-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 704325
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)Cc1oc(cc1)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)Cc1ccc(o1)C
• InChI: InChI=1S/C16H16N2O4/c1-10-4-5-11(22-10)8-18-9-17-13-7-15(21-3)14(20-2)6-12(13)16(18)19/h4-7,9H,8H2,1-3H3
• InChIKey: OUUVIKCGAANCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6170983
• LogD (pH = 7.4): 1.6173532
• Log P: 1.6173564
• Molar Refractivity: 82.8757 cm^3
• Polarizability: 30.126928 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -3.19
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4