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

• ChemBase ID: 221455
• Molecular Formular: C21H22N4O6
• Molecular Mass: 426.42258
• Monoisotopic Mass: 426.15393444
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)Nc1cc(O)ccc1)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)Nc1cccc(c1)O)C
• InChI: InChI=1S/C21H22N4O6/c1-12(20(28)24-13-5-4-6-14(26)7-13)23-19(27)10-25-11-22-16-9-18(31-3)17(30-2)8-15(16)21(25)29/h4-9,11-12,26H,10H2,1-3H3,(H,23,27)(H,24,28)/t12-/m0/s1
• InChIKey: HLLBXHOXEVHLFW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277365
• PubChem CID: 29147391

CALCULATED PROPERTIES

• Acid pKa: 9.23205
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.704683
• LogD (pH = 7.4): 0.6989644
• Log P: 0.7052762
• Molar Refractivity: 114.3627 cm^3
• Polarizability: 41.93446 Å^3
• Polar Surface Area: 129.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds