3-(2H-1,3-benzodioxol-5-yl)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)propan-1-one

• ChemBase ID: 374785
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23NO5/c1-24-18-5-2-4-16-13-22(10-3-11-25-21(16)18)20(23)9-7-15-6-8-17-19(12-15)27-14-26-17/h2,4-6,8,12H,3,7,9-11,13-14H2,1H3
• InChIKey: ZZAAEDAAFLNQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.616771
• LogD (pH = 7.4): 2.6167712
• Log P: 2.6167712
• Molar Refractivity: 99.7845 cm^3
• Polarizability: 38.960194 Å^3
• Polar Surface Area: 57.23 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: 3.58
• LOG S: -4.95
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4