7-chloro-3-[3-(propan-2-yloxy)propyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 234535
• Molecular Formular: C14H17ClN2O2S
• Molecular Mass: 312.81498
• Monoisotopic Mass: 312.06992647
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)CCCOC(C)C
• Canonical SMILES: CC(OCCCn1c(S)nc2c(c1=O)ccc(c2)Cl)C
• InChI: InChI=1S/C14H17ClN2O2S/c1-9(2)19-7-3-6-17-13(18)11-5-4-10(15)8-12(11)16-14(17)20/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,20)
• InChIKey: OFQRLPNNNHOAJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-[3-(propan-2-yloxy)propyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-(3-isopropoxypropyl)-2-sulfanylquinazolin-4-one
• Synonyms: 7-chloro-3-(3-isopropoxypropyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06337007
• PubChem SID: 164290445
• PubChem CID: 2120116

CALCULATED PROPERTIES

• Acid pKa: 6.3516493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3218117
• LogD (pH = 7.4): 2.5452764
• Log P: 3.37444
• Molar Refractivity: 85.436 cm^3
• Polarizability: 31.710947 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.2

Product Information

• Purity: 95%