3-{3-oxo-3-[3-(pyridin-3-yl)azetidin-1-yl]propyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 745861
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N4O2/c24-18(23-11-15(12-23)14-4-3-8-20-10-14)7-9-22-13-21-17-6-2-1-5-16(17)19(22)25/h1-6,8,10,13,15H,7,9,11-12H2
• InChIKey: VACZRJMTMHYREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-oxo-3-[3-(pyridin-3-yl)azetidin-1-yl]propyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{3-oxo-3-[3-(pyridin-3-yl)azetidin-1-yl]propyl}quinazolin-4-one
• Synonyms: 3-{3-oxo-3-[3-(3-pyridinyl)-1-azetidinyl]propyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.50068605
• LogD (pH = 7.4): 0.5864789
• Log P: 0.5877133
• Molar Refractivity: 95.4466 cm^3
• Polarizability: 35.210464 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.55
• LOG S: -0.81
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4