3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 194631
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: n1(c(nc2c(c1=O)cccc2)c1occc1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(nc2c(c1=O)cccc2)c1ccco1
• InChI: InChI=1S/C22H20N2O4/c1-26-18-10-9-15(14-20(18)27-2)11-12-24-21(19-8-5-13-28-19)23-17-7-4-3-6-16(17)22(24)25/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: XMWKORYXMOLOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-yl)quinazolin-4-one

Database IDs

• PubChem SID: 164250541
• PubChem CID: 1076035

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.6093295
• Log P: 3.6093295
• Molar Refractivity: 107.642 cm^3
• Polarizability: 39.748516 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6093252

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds