2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 221385
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCCOC(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCCOC(C)C
• InChI: InChI=1S/C18H25N3O5/c1-12(2)26-7-5-6-19-17(22)10-21-11-20-14-9-16(25-4)15(24-3)8-13(14)18(21)23/h8-9,11-12H,5-7,10H2,1-4H3,(H,19,22)
• InChIKey: WLHHBEURAXBXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(3-isopropoxypropyl)acetamide

Database IDs

• PubChem SID: 164277295
• PubChem CID: 29147221

CALCULATED PROPERTIES

• Acid pKa: 14.707551
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3136459
• LogD (pH = 7.4): 0.3141528
• Log P: 0.3141593
• Molar Refractivity: 98.6023 cm^3
• Polarizability: 36.721615 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds