methyl 4-[3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]benzoate

• ChemBase ID: 222229
• Molecular Formular: C21H21N3O6
• Molecular Mass: 411.40794
• Monoisotopic Mass: 411.14303541
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H21N3O6/c1-28-17-10-15-16(11-18(17)29-2)22-12-24(20(15)26)9-8-19(25)23-14-6-4-13(5-7-14)21(27)30-3/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)
• InChIKey: KPCQRQNEOUURBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278139
• PubChem CID: 39377823

CALCULATED PROPERTIES

• Acid pKa: 13.375954
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7848369
• LogD (pH = 7.4): 1.785837
• Log P: 1.7858503
• Molar Refractivity: 111.8091 cm^3
• Polarizability: 40.833805 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds