(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methyl-N-(propan-2-yl)butanamide

• ChemBase ID: 221418
• Molecular Formular: C20H28N4O5
• Molecular Mass: 404.46012
• Monoisotopic Mass: 404.20597002
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NC(C)C)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)NC(C)C)C(C)C
• InChI: InChI=1S/C20H28N4O5/c1-11(2)18(19(26)22-12(3)4)23-17(25)9-24-10-21-14-8-16(29-6)15(28-5)7-13(14)20(24)27/h7-8,10-12,18H,9H2,1-6H3,(H,22,26)(H,23,25)/t18-/m0/s1
• InChIKey: GZOWGPOXWPFYBV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methyl-N-(propan-2-yl)butanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-isopropyl-3-methylbutanamide

Database IDs

• PubChem SID: 164277328
• PubChem CID: 29147305

CALCULATED PROPERTIES

• Acid pKa: 11.865731
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6516376
• LogD (pH = 7.4): 0.6521317
• Log P: 0.6521513
• Molar Refractivity: 108.9864 cm^3
• Polarizability: 40.92808 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds