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

• ChemBase ID: 223995
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-2-3-6-15-9-11-16(12-10-15)23-21(28)22-14-13-19(26)25(22)18-8-5-4-7-17(18)20(27)24-22/h4-5,7-12H,2-3,6,13-14H2,1H3,(H,23,28)(H,24,27)
• InChIKey: SFDQZEFOQWBESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279905
• PubChem CID: 49652651

CALCULATED PROPERTIES

• Acid pKa: 12.786358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6000912
• LogD (pH = 7.4): 3.6000896
• Log P: 3.6000912
• Molar Refractivity: 107.2502 cm^3
• Polarizability: 40.191086 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds