3-[2-(cyclohex-1-en-1-yl)ethyl]-6,7-dimethoxy-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233862
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: n1(c(=O)c2c(nc1S)cc(c(c2)OC)OC)CCC1=CCCCC1
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CCC1=CCCCC1)S
• InChI: InChI=1S/C18H22N2O3S/c1-22-15-10-13-14(11-16(15)23-2)19-18(24)20(17(13)21)9-8-12-6-4-3-5-7-12/h6,10-11H,3-5,7-9H2,1-2H3,(H,19,24)
• InChIKey: FIBFYPXKMSYKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(cyclohex-1-en-1-yl)ethyl]-6,7-dimethoxy-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(cyclohex-1-en-1-yl)ethyl]-6,7-dimethoxy-2-sulfanylquinazolin-4-one
• Synonyms: 3-(2-cyclohex-1-en-1-ylethyl)-2-mercapto-6,7-dimethoxyquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04625508
• PubChem SID: 164289772
• PubChem CID: 2405217

CALCULATED PROPERTIES

• Acid pKa: 6.503637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7064896
• LogD (pH = 7.4): 2.9911025
• Log P: 3.7440042
• Molar Refractivity: 99.7543 cm^3
• Polarizability: 36.870747 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.216

Product Information

• Purity: 95%