2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(3-hydroxypropyl)acetamide

• ChemBase ID: 221544
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCCO
• Canonical SMILES: COc1cc2c(=O)n(CC(=O)NCCCO)cnc2cc1OC
• InChI: InChI=1S/C15H19N3O5/c1-22-12-6-10-11(7-13(12)23-2)17-9-18(15(10)21)8-14(20)16-4-3-5-19/h6-7,9,19H,3-5,8H2,1-2H3,(H,16,20)
• InChIKey: YLDNKLXOYXIKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(3-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(3-hydroxypropyl)acetamide

Database IDs

• PubChem SID: 164277454
• PubChem CID: 29147622

CALCULATED PROPERTIES

• Acid pKa: 14.464058
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1028636
• LogD (pH = 7.4): -1.1023567
• Log P: -1.1023502
• Molar Refractivity: 84.6837 cm^3
• Polarizability: 31.168465 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds