3-(2H-1,3-benzodioxol-5-yl)-6-[(2-chloroprop-2-en-1-yl)oxy]-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 220915
• Molecular Formular: C19H15ClN2O4
• Molecular Mass: 370.7864
• Monoisotopic Mass: 370.07203465
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OCC(=C)Cl)c1cc2c(OCO2)cc1
• Canonical SMILES: ClC(=C)COc1ccc2c(c1)c(=O)n(c(n2)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H15ClN2O4/c1-11(20)9-24-14-4-5-16-15(8-14)19(23)22(12(2)21-16)13-3-6-17-18(7-13)26-10-25-17/h3-8H,1,9-10H2,2H3
• InChIKey: CLOJXZYWDKCALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-[(2-chloroprop-2-en-1-yl)oxy]-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-[(2-chloroprop-2-en-1-yl)oxy]-2-methylquinazolin-4-one

Database IDs

• PubChem SID: 164276825
• PubChem CID: 42507010

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.08865
• LogD (pH = 7.4): 3.0886502
• Log P: 3.0886502
• Molar Refractivity: 98.1732 cm^3
• Polarizability: 36.889442 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds