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

• ChemBase ID: 474639
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: N1(C(=O)C2NC(=O)CNC2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C1CNCC(=O)N1
• InChI: InChI=1S/C16H21N3O4/c1-22-13-5-2-4-11-10-19(6-3-7-23-15(11)13)16(21)12-8-17-9-14(20)18-12/h2,4-5,12,17H,3,6-10H2,1H3,(H,18,20)
• InChIKey: DJQWVPCIPIJTOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.806534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7389468
• LogD (pH = 7.4): -0.87826383
• Log P: -0.84177214
• Molar Refractivity: 83.4088 cm^3
• Polarizability: 32.62511 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: 5
• H Donor: 2
• Log P: -0.65
• LOG S: -2.28
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 2