7-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 674131
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C20H21N3O4/c1-26-17-5-2-4-14-12-23(8-3-9-27-19(14)17)20(25)13-6-7-15-16(10-13)22-18(24)11-21-15/h2,4-7,10,21H,3,8-9,11-12H2,1H3,(H,22,24)
• InChIKey: QSAZMSNAIZABOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866488
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.980621
• LogD (pH = 7.4): 0.9806197
• Log P: 0.98062116
• Molar Refractivity: 103.8629 cm^3
• Polarizability: 37.901913 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.8
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 2