2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl 4-methoxybenzoate

• ChemBase ID: 223034
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCOC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)OCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N2O4/c1-13-20-17-6-4-3-5-16(17)18(22)21(13)11-12-25-19(23)14-7-9-15(24-2)10-8-14/h3-10H,11-12H2,1-2H3
• InChIKey: PXHBXKUOWPWMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl 4-methoxybenzoate
• IUPAC Traditional name: 2-(2-methyl-4-oxoquinazolin-3-yl)ethyl 4-methoxybenzoate

Database IDs

• PubChem SID: 164278944
• PubChem CID: 30338974

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.641904
• LogD (pH = 7.4): 2.6446085
• Log P: 2.644643
• Molar Refractivity: 94.8641 cm^3
• Polarizability: 35.209114 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds