10-methoxy-5-{[5-(oxan-2-yl)furan-2-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 859923
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: c1(oc(cc1)CN1Cc2c(OCCC1)c(OC)ccc2)C1OCCCC1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C21H27NO4/c1-23-20-8-4-6-16-14-22(11-5-13-25-21(16)20)15-17-9-10-19(26-17)18-7-2-3-12-24-18/h4,6,8-10,18H,2-3,5,7,11-15H2,1H3
• InChIKey: OWGWNBKMVUCWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-{[5-(oxan-2-yl)furan-2-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-{[5-(oxan-2-yl)furan-2-yl]methyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1095493
• LogD (pH = 7.4): 2.6906855
• Log P: 2.9783657
• Molar Refractivity: 100.6838 cm^3
• Polarizability: 39.147327 Å^3
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.07
• LOG S: -3.42
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 4