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

• ChemBase ID: 729912
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)CC2NCCOC2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CC1COCCN1
• InChI: InChI=1S/C17H24N2O4/c1-21-15-5-2-4-13-11-19(7-3-8-23-17(13)15)16(20)10-14-12-22-9-6-18-14/h2,4-5,14,18H,3,6-12H2,1H3
• InChIKey: JXFTZFRMAPFKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-(morpholin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(morpholin-3-yl)ethanone
• Synonyms: 10-methoxy-5-(3-morpholinylacetyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9872625
• LogD (pH = 7.4): -0.2707501
• Log P: 0.3013591
• Molar Refractivity: 86.2731 cm^3
• Polarizability: 33.922733 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -1.87
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3