methyl 3-(carbamoylmethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylate

• ChemBase ID: 221666
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: n1(c(=O)c2c(nc1)cc(C(=O)OC)cc2)CC(=O)N
• Canonical SMILES: COC(=O)c1ccc2c(c1)ncn(c2=O)CC(=O)N
• InChI: InChI=1S/C12H11N3O4/c1-19-12(18)7-2-3-8-9(4-7)14-6-15(11(8)17)5-10(13)16/h2-4,6H,5H2,1H3,(H2,13,16)
• InChIKey: OLXHODGRUSRRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(carbamoylmethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylate
• IUPAC Traditional name: methyl 3-(carbamoylmethyl)-4-oxoquinazoline-7-carboxylate

Database IDs

• PubChem SID: 164277576
• PubChem CID: 41609093

CALCULATED PROPERTIES

• Acid pKa: 14.716534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3771231
• LogD (pH = 7.4): -0.3770652
• Log P: -0.3770645
• Molar Refractivity: 67.7282 cm^3
• Polarizability: 24.417948 Å^3
• Polar Surface Area: 102.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds