6-(6-hydroxyhexyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 750423
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c12c(=O)[nH]cnc1ccc(c2)CCCCCCO
• Canonical SMILES: OCCCCCCc1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C14H18N2O2/c17-8-4-2-1-3-5-11-6-7-13-12(9-11)14(18)16-10-15-13/h6-7,9-10,17H,1-5,8H2,(H,15,16,18)
• InChIKey: CPMCKRXNEIRZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(6-hydroxyhexyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-(6-hydroxyhexyl)-3H-quinazolin-4-one
• Synonyms: 6-(6-hydroxyhexyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.220956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0136757
• LogD (pH = 7.4): 2.0239465
• Log P: 2.024328
• Molar Refractivity: 72.8743 cm^3
• Polarizability: 26.572369 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -2.6
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6