N-[2-(1H-imidazol-4-yl)ethyl]-3-{2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-3,4-dihydroquinazolin-3-yl}benzamide

• ChemBase ID: 221324
• Molecular Formular: C25H25N5O3
• Molecular Mass: 443.4977
• Monoisotopic Mass: 443.19573969
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OCC(=C)C)c1cc(C(=O)NCCc2nc[nH]c2)ccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)c(=O)n(c(n2)C)c1cccc(c1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C25H25N5O3/c1-16(2)14-33-21-7-8-23-22(12-21)25(32)30(17(3)29-23)20-6-4-5-18(11-20)24(31)27-10-9-19-13-26-15-28-19/h4-8,11-13,15H,1,9-10,14H2,2-3H3,(H,26,28)(H,27,31)
• InChIKey: LDODFKUUIXQUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-3-{2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-3,4-dihydroquinazolin-3-yl}benzamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-3-{2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-4-oxoquinazolin-3-yl}benzamide

Database IDs

• PubChem SID: 164277234
• PubChem CID: 29147080

CALCULATED PROPERTIES

• Acid pKa: 13.087595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.68172
• LogD (pH = 7.4): 2.4187925
• Log P: 2.470819
• Molar Refractivity: 127.6918 cm^3
• Polarizability: 47.319145 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds