3-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 483565
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C20H19N3O4/c1-26-16-9-4-6-13-12-23(10-5-11-27-18(13)16)20(25)17-19(24)22-15-8-3-2-7-14(15)21-17/h2-4,6-9H,5,10-12H2,1H3,(H,22,24)
• InChIKey: BFIRWEQABWYZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1H-quinoxalin-2-one
• Synonyms: 3-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.998462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.126523
• LogD (pH = 7.4): 2.1264203
• Log P: 2.1265242
• Molar Refractivity: 102.8005 cm^3
• Polarizability: 37.682648 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.27
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 2