(2E)-3-(4-methoxyphenyl)-N-(5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)prop-2-enamide

• ChemBase ID: 201516
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(nc2c(cn1)C(=O)CCC2)NC(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)Nc1ncc2c(n1)CCCC2=O
• InChI: InChI=1S/C18H17N3O3/c1-24-13-8-5-12(6-9-13)7-10-17(23)21-18-19-11-14-15(20-18)3-2-4-16(14)22/h5-11H,2-4H2,1H3,(H,19,20,21,23)/b10-7+
• InChIKey: PHUBOSLRWRLYBG-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-N-(5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)prop-2-enamide

Database IDs

• PubChem SID: 164257426
• PubChem CID: 908882

CALCULATED PROPERTIES

• Acid pKa: 12.017613
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.349787
• LogD (pH = 7.4): 2.3497775
• Log P: 2.3497875
• Molar Refractivity: 92.2556 cm^3
• Polarizability: 33.909885 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds