5-(2H-1,3-benzodioxol-5-ylmethyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 779034
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: c12c(OCCCN(C1)Cc1cc3c(OCO3)cc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21NO4/c1-21-17-5-2-4-15-12-20(8-3-9-22-19(15)17)11-14-6-7-16-18(10-14)24-13-23-16/h2,4-7,10H,3,8-9,11-13H2,1H3
• InChIKey: GPUABFIIKNMZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9017368
• LogD (pH = 7.4): 2.5138245
• Log P: 2.8354414
• Molar Refractivity: 90.803 cm^3
• Polarizability: 35.57883 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.25
• LOG S: -3.35
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3