2-methyl-6-(thiophen-3-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 482159
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c12c(=O)[nH]c(nc1ccc(c2)c1cscc1)C
• Canonical SMILES: Cc1nc2ccc(cc2c(=O)[nH]1)c1cscc1
• InChI: InChI=1S/C13H10N2OS/c1-8-14-12-3-2-9(10-4-5-17-7-10)6-11(12)13(16)15-8/h2-7H,1H3,(H,14,15,16)
• InChIKey: QBWBJLUZBJYALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(thiophen-3-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-methyl-6-(thiophen-3-yl)-3H-quinazolin-4-one
• Synonyms: 2-methyl-6-(3-thienyl)-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.954911
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1960108
• LogD (pH = 7.4): 2.2002735
• Log P: 2.2011077
• Molar Refractivity: 69.6319 cm^3
• Polarizability: 26.41401 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.34
• LOG S: -2.96
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1