3-(furan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 188986
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: N1(C(=O)c2c(NC1c1cc(c(c(c1)OC)OC)OC)cccc2)Cc1occc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1Nc2ccccc2C(=O)N1Cc1ccco1
• InChI: InChI=1S/C22H22N2O5/c1-26-18-11-14(12-19(27-2)20(18)28-3)21-23-17-9-5-4-8-16(17)22(25)24(21)13-15-7-6-10-29-15/h4-12,21,23H,13H2,1-3H3
• InChIKey: XQMVJYCOADUHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 3-(furan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one

Database IDs

• PubChem SID: 164244896
• PubChem CID: 2887878

CALCULATED PROPERTIES

• Acid pKa: 12.421695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5845485
• LogD (pH = 7.4): 3.5845447
• Log P: 3.5845485
• Molar Refractivity: 108.8979 cm^3
• Polarizability: 40.878704 Å^3
• Polar Surface Area: 73.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds