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

• ChemBase ID: 221824
• Molecular Formular: C20H28N4O6
• Molecular Mass: 420.45952
• Monoisotopic Mass: 420.20088464
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCCO)C(CC)C
• Canonical SMILES: CC([C@@H](C(=O)NCCO)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC)CC
• InChI: InChI=1S/C20H28N4O6/c1-5-12(2)18(19(27)21-6-7-25)23-17(26)10-24-11-22-14-9-16(30-4)15(29-3)8-13(14)20(24)28/h8-9,11-12,18,25H,5-7,10H2,1-4H3,(H,21,27)(H,23,26)/t12?,18-/m0/s1
• InChIKey: AOOUEEZQQMEQJB-ZJFPTPTDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277734
• PubChem CID: 42648910

CALCULATED PROPERTIES

• Acid pKa: 11.807851
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.36727872
• LogD (pH = 7.4): -0.36678654
• Log P: -0.36676502
• Molar Refractivity: 110.7123 cm^3
• Polarizability: 41.59301 Å^3
• Polar Surface Area: 129.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds