2-[(furan-2-ylmethyl)amino]-7-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 202701
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: c12c(nc(nc2)NCc2occc2)CC(c2cc(c(c(c2)OC)OC)OC)CC1=O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CC(=O)c2c(C1)nc(nc2)NCc1ccco1
• InChI: InChI=1S/C22H23N3O5/c1-27-19-9-14(10-20(28-2)21(19)29-3)13-7-17-16(18(26)8-13)12-24-22(25-17)23-11-15-5-4-6-30-15/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,23,24,25)
• InChIKey: WFUNWMSQZZZISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]-7-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one

Database IDs

• PubChem SID: 164258611
• PubChem CID: 3789362

CALCULATED PROPERTIES

• Acid pKa: 13.214901
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.11555
• LogD (pH = 7.4): 2.1156218
• Log P: 2.1156235
• Molar Refractivity: 111.7437 cm^3
• Polarizability: 41.85881 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds