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

• ChemBase ID: 221866
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NC(C)C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)NC(C)C)C
• InChI: InChI=1S/C18H24N4O5/c1-10(2)20-17(24)11(3)21-16(23)8-22-9-19-13-7-15(27-5)14(26-4)6-12(13)18(22)25/h6-7,9-11H,8H2,1-5H3,(H,20,24)(H,21,23)/t11-/m0/s1
• InChIKey: KXBRIJJTADQTIN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277776
• PubChem CID: 29148464

CALCULATED PROPERTIES

• Acid pKa: 11.827164
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2358576
• LogD (pH = 7.4): -0.23536478
• Log P: -0.23534393
• Molar Refractivity: 99.9908 cm^3
• Polarizability: 37.26931 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds