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

• ChemBase ID: 499587
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C20H21NO4/c1-23-17-9-4-7-15-13-21(10-5-11-24-19(15)17)20(22)18-12-14-6-2-3-8-16(14)25-18/h2-4,6-9,18H,5,10-13H2,1H3
• InChIKey: XLUDKAHWZFJMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1-benzofuran-2-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-(2,3-dihydro-1-benzofuran-2-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.651418
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4833775
• LogD (pH = 7.4): 2.4833775
• Log P: 2.4833775
• Molar Refractivity: 93.7117 cm^3
• Polarizability: 36.43228 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.18
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2