3-(furan-2-ylmethyl)-2-(4-hydroxy-3-methoxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 194560
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: N1(C(=O)c2c(NC1c1cc(c(cc1)O)OC)cccc2)Cc1occc1
• Canonical SMILES: COc1cc(ccc1O)C1Nc2ccccc2C(=O)N1Cc1ccco1
• InChI: InChI=1S/C20H18N2O4/c1-25-18-11-13(8-9-17(18)23)19-21-16-7-3-2-6-15(16)20(24)22(19)12-14-5-4-10-26-14/h2-11,19,21,23H,12H2,1H3
• InChIKey: CEQARSOFZVXYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylmethyl)-2-(4-hydroxy-3-methoxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 3-(furan-2-ylmethyl)-2-(4-hydroxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one

Database IDs

• PubChem SID: 164250470
• PubChem CID: 3387086

CALCULATED PROPERTIES

• Acid pKa: 9.905187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5963087
• LogD (pH = 7.4): 3.59498
• Log P: 3.5963259
• Molar Refractivity: 97.9524 cm^3
• Polarizability: 36.436153 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds