7-chloro-3-cyclohexyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233516
• Molecular Formular: C14H15ClN2OS
• Molecular Mass: 294.7997
• Monoisotopic Mass: 294.05936179
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)C1CCCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(n(c2=O)C1CCCCC1)S
• InChI: InChI=1S/C14H15ClN2OS/c15-9-6-7-11-12(8-9)16-14(19)17(13(11)18)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,16,19)
• InChIKey: BSBZAVNPYRNCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-cyclohexyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-cyclohexyl-2-sulfanylquinazolin-4-one
• Synonyms: 7-chloro-3-cyclohexyl-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04627360
• PubChem SID: 164289426
• PubChem CID: 3810785

CALCULATED PROPERTIES

• Acid pKa: 6.3264737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3317084
• LogD (pH = 7.4): 3.5463653
• Log P: 4.3873434
• Molar Refractivity: 81.3739 cm^3
• Polarizability: 30.273048 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.114

Product Information

• Purity: 95%