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

• ChemBase ID: 223116
• Molecular Formular: C16H19N3O6
• Molecular Mass: 349.33856
• Monoisotopic Mass: 349.12738534
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C16H19N3O6/c1-23-12-6-10-11(7-13(12)24-2)18-9-19(16(10)22)5-4-14(20)17-8-15(21)25-3/h6-7,9H,4-5,8H2,1-3H3,(H,17,20)
• InChIKey: KDCOANATRCKKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279026
• PubChem CID: 45490705

CALCULATED PROPERTIES

• Acid pKa: 11.620149
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6123314
• LogD (pH = 7.4): -0.61135375
• Log P: -0.6113178
• Molar Refractivity: 89.0791 cm^3
• Polarizability: 33.200874 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