1-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 597761
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C20H19N3O4/c1-26-17-8-4-5-9-18(17)27-14-11-22(12-14)20(25)13-23-16-7-3-2-6-15(16)21-10-19(23)24/h2-10,14H,11-13H2,1H3
• InChIKey: ITAREVRSNFTJME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}quinoxalin-2-one
• Synonyms: 1-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}quinoxalin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.55
• LOG S: -3.19
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 1.6186426
• LogD (pH = 7.4): 1.6186522
• Log P: 1.6186523
• Molar Refractivity: 99.9976 cm^3
• Polarizability: 37.68727 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.21524
• H Acceptors: 5
• H Donor: 0