9-methoxy-7-(3-methoxyphenyl)-4-[(8-methoxyquinolin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 484270
• Molecular Formular: C28H28N2O4
• Molecular Mass: 456.53292
• Monoisotopic Mass: 456.20490739
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C28H28N2O4/c1-31-24-8-4-7-20(15-24)21-14-22-17-30(12-13-34-28(22)26(16-21)33-3)18-23-11-10-19-6-5-9-25(32-2)27(19)29-23/h4-11,14-16H,12-13,17-18H2,1-3H3
• InChIKey: QERZGARXGBEQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-(3-methoxyphenyl)-4-[(8-methoxyquinolin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-7-(3-methoxyphenyl)-4-[(8-methoxyquinolin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-7-(3-methoxyphenyl)-4-[(8-methoxy-2-quinolinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.770383
• LogD (pH = 7.4): 4.681625
• Log P: 4.7232575
• Molar Refractivity: 131.6324 cm^3
• Polarizability: 53.94132 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.44
• LOG S: -4.42
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 3