N-(4-butoxyphenyl)-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

• ChemBase ID: 223896
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2
• InChI: InChI=1S/C22H23N3O4/c1-2-3-14-29-16-10-8-15(9-11-16)23-21(28)22-13-12-19(26)25(22)18-7-5-4-6-17(18)20(27)24-22/h4-11H,2-3,12-14H2,1H3,(H,23,28)(H,24,27)
• InChIKey: NHJMFUDVGLCNLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butoxyphenyl)-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
• IUPAC Traditional name: N-(4-butoxyphenyl)-1,5-dioxo-2H,3H,4H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

Database IDs

• PubChem SID: 164279806
• PubChem CID: 49652577

CALCULATED PROPERTIES

• Acid pKa: 12.978107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9191916
• LogD (pH = 7.4): 2.9191904
• Log P: 2.9191916
• Molar Refractivity: 108.7428 cm^3
• Polarizability: 40.96104 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds