N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase ID: 228005
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O4/c1-28-16-10-8-15(9-11-16)19(25)13-22-20(26)7-4-12-24-14-23-18-6-3-2-5-17(18)21(24)27/h2-3,5-6,8-11,14H,4,7,12-13H2,1H3,(H,22,26)
• InChIKey: REMABCRKJPQHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-(4-oxoquinazolin-3-yl)butanamide

Database IDs

• PubChem SID: 164283915
• PubChem CID: 71755123

CALCULATED PROPERTIES

• Acid pKa: 12.739063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4413009
• LogD (pH = 7.4): 1.443332
• Log P: 1.4433596
• Molar Refractivity: 106.4189 cm^3
• Polarizability: 39.42164 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds