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

• ChemBase ID: 224013
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: C12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)Nc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1C)cccc2
• InChI: InChI=1S/C23H25N3O4/c1-3-4-15-30-17-11-9-16(10-12-17)24-22(29)23-14-13-20(27)26(23)19-8-6-5-7-18(19)21(28)25(23)2/h5-12H,3-4,13-15H2,1-2H3,(H,24,29)
• InChIKey: PUMUPQHHSDKRKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279923
• PubChem CID: 49652664

CALCULATED PROPERTIES

• Acid pKa: 13.005938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1428676
• LogD (pH = 7.4): 3.1428666
• Log P: 3.1428676
• Molar Refractivity: 113.6395 cm^3
• Polarizability: 42.797478 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds