(2Z)-2-(4-oxo-3,4-dihydroquinazolin-2-yl)-3-[4-(propan-2-yl)phenyl]prop-2-enenitrile

• ChemBase ID: 190415
• Molecular Formular: C20H17N3O
• Molecular Mass: 315.36848
• Monoisotopic Mass: 315.13716218
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)/C(=C\c1ccc(cc1)C(C)C)/C#N
• Canonical SMILES: N#C/C(=C/c1ccc(cc1)C(C)C)/c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H17N3O/c1-13(2)15-9-7-14(8-10-15)11-16(12-21)19-22-18-6-4-3-5-17(18)20(24)23-19/h3-11,13H,1-2H3,(H,22,23,24)/b16-11-
• InChIKey: IZUFBCFFOVFTPE-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(4-oxo-3,4-dihydroquinazolin-2-yl)-3-[4-(propan-2-yl)phenyl]prop-2-enenitrile
• IUPAC Traditional name: (2Z)-3-(4-isopropylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

Database IDs

• PubChem SID: 164246325
• PubChem CID: 7068079

CALCULATED PROPERTIES

• Acid pKa: 9.0045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1896048
• LogD (pH = 7.4): 4.1803117
• Log P: 4.18974
• Molar Refractivity: 97.0505 cm^3
• Polarizability: 35.21935 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds