3-[2-methoxy-2-(thiophen-2-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 381552
• Molecular Formular: C15H14N2O2S
• Molecular Mass: 286.34886
• Monoisotopic Mass: 286.0775987
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H14N2O2S/c1-19-13(14-7-4-8-20-14)9-17-10-16-12-6-3-2-5-11(12)15(17)18/h2-8,10,13H,9H2,1H3
• InChIKey: TUGZWZOCPZPPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-methoxy-2-(thiophen-2-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-methoxy-2-(thiophen-2-yl)ethyl]quinazolin-4-one
• Synonyms: 3-[2-methoxy-2-(2-thienyl)ethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5977159
• LogD (pH = 7.4): 2.5985532
• Log P: 2.598564
• Molar Refractivity: 80.0123 cm^3
• Polarizability: 29.456598 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.02
• LOG S: -3.01
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4