3-{2-[2-(furan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 685875
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C(c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccco1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H17N3O3/c22-17(21-9-3-7-15(21)16-8-4-10-24-16)11-20-12-19-14-6-2-1-5-13(14)18(20)23/h1-2,4-6,8,10,12,15H,3,7,9,11H2
• InChIKey: WWYLBYVNXYRYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(furan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{2-[2-(furan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}quinazolin-4-one
• Synonyms: 3-{2-[2-(2-furyl)-1-pyrrolidinyl]-2-oxoethyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.138561
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3159556
• LogD (pH = 7.4): 1.3170806
• Log P: 1.317095
• Molar Refractivity: 89.711 cm^3
• Polarizability: 32.99592 Å^3
• Polar Surface Area: 66.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -2.89
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 3