10-methoxy-5-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 684212
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C21H25NO5/c1-23-17-6-3-5-15-13-22(7-4-8-27-21(15)17)14-16-11-19-20(12-18(16)24-2)26-10-9-25-19/h3,5-6,11-12H,4,7-10,13-14H2,1-2H3
• InChIKey: QPPCQPPSPFOWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0088924
• LogD (pH = 7.4): 2.406863
• Log P: 2.5676692
• Molar Refractivity: 102.4567 cm^3
• Polarizability: 39.945248 Å^3
• Polar Surface Area: 49.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.9
• LOG S: -3.38
• Polar Surface Area: 49.39 Å^2
• Rotatable Bonds: 4