N-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 221090
• Molecular Formular: C17H13N3O4
• Molecular Mass: 323.30282
• Monoisotopic Mass: 323.09060591
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H13N3O4/c21-16-11-3-1-2-4-12(11)19-15(20-16)17(22)18-8-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H,18,22)(H,19,20,21)
• InChIKey: OMMSCESICWYUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-3H-quinazoline-2-carboxamide

Database IDs

• PubChem SID: 164277000
• PubChem CID: 42507215

CALCULATED PROPERTIES

• Acid pKa: 7.7900906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4955084
• LogD (pH = 7.4): 1.368809
• Log P: 1.4974747
• Molar Refractivity: 86.2832 cm^3
• Polarizability: 31.97886 Å^3
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds