3-[(3,4-dimethoxyphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 240903
• Molecular Formular: C17H16N2O3S
• Molecular Mass: 328.38554
• Monoisotopic Mass: 328.08816338
• SMILES: n1(c(nc2c(c1=O)cccc2)S)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C17H16N2O3S/c1-21-14-8-7-11(9-15(14)22-2)10-19-16(20)12-5-3-4-6-13(12)18-17(19)23/h3-9H,10H2,1-2H3,(H,18,23)
• InChIKey: VJEZWQQCHITBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dimethoxyphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-(3,4-dimethoxybenzyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD03960513
• PubChem SID: 164296813
• PubChem CID: 2374149

CALCULATED PROPERTIES

• Acid pKa: 6.421465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3483732
• LogD (pH = 7.4): 2.5982327
• Log P: 3.3931587
• Molar Refractivity: 93.0939 cm^3
• Polarizability: 34.539288 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.773

Product Information

• Purity: 95%