6-[(2E)-but-2-en-1-yloxy]-3-(3-methoxyphenyl)-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 220761
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OC/C=C/C)c1cc(OC)ccc1
• Canonical SMILES: C/C=C/COc1ccc2c(c1)c(=O)n(c(n2)C)c1cccc(c1)OC
• InChI: InChI=1S/C20H20N2O3/c1-4-5-11-25-17-9-10-19-18(13-17)20(23)22(14(2)21-19)15-7-6-8-16(12-15)24-3/h4-10,12-13H,11H2,1-3H3/b5-4+
• InChIKey: ODDUWBMHMSVWGG-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-but-2-en-1-yloxy]-3-(3-methoxyphenyl)-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-[(2E)-but-2-en-1-yloxy]-3-(3-methoxyphenyl)-2-methylquinazolin-4-one

Database IDs

• PubChem SID: 164276671
• PubChem CID: 42506805

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.457617
• LogD (pH = 7.4): 3.4576173
• Log P: 3.4576173
• Molar Refractivity: 99.8268 cm^3
• Polarizability: 36.90855 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds