methyl 2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]acetate

• ChemBase ID: 221503
• Molecular Formular: C15H17N3O6
• Molecular Mass: 335.31198
• Monoisotopic Mass: 335.11173528
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C15H17N3O6/c1-22-11-4-9-10(5-12(11)23-2)17-8-18(15(9)21)7-13(19)16-6-14(20)24-3/h4-5,8H,6-7H2,1-3H3,(H,16,19)
• InChIKey: SIQJDFXOUFOACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]acetate
• IUPAC Traditional name: methyl 2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]acetate

Database IDs

• PubChem SID: 164277413
• PubChem CID: 29147509

CALCULATED PROPERTIES

• Acid pKa: 11.462867
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8488444
• LogD (pH = 7.4): -0.8483703
• Log P: -0.84833056
• Molar Refractivity: 84.3797 cm^3
• Polarizability: 31.37972 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds