(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 221554
• Molecular Formular: C18H19N5O5S
• Molecular Mass: 417.43896
• Monoisotopic Mass: 417.11068973
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)Nc1nccs1)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)Nc1nccs1)C
• InChI: InChI=1S/C18H19N5O5S/c1-10(16(25)22-18-19-4-5-29-18)21-15(24)8-23-9-20-12-7-14(28-3)13(27-2)6-11(12)17(23)26/h4-7,9-10H,8H2,1-3H3,(H,21,24)(H,19,22,25)/t10-/m0/s1
• InChIKey: YRHNCCVMPIXRJC-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(1,3-thiazol-2-yl)propanamide

Database IDs

• PubChem SID: 164277464
• PubChem CID: 29147648

CALCULATED PROPERTIES

• Acid pKa: 10.507182
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.3513658
• LogD (pH = 7.4): 0.35155892
• Log P: 0.35188434
• Molar Refractivity: 107.0635 cm^3
• Polarizability: 39.210094 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds