5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 836719
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C22H23NO4/c1-14-8-9-18-17(12-14)15(2)20(27-18)22(24)23-10-5-11-26-21-16(13-23)6-4-7-19(21)25-3/h4,6-9,12H,5,10-11,13H2,1-3H3
• InChIKey: LANIXRROMOENQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6747708
• LogD (pH = 7.4): 3.6747708
• Log P: 3.6747708
• Molar Refractivity: 104.1662 cm^3
• Polarizability: 40.49565 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.59
• LOG S: -4.86
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 1