7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(8-methoxyquinolin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 700668
• Molecular Formular: C27H28N4O3
• Molecular Mass: 456.53622
• Monoisotopic Mass: 456.21614078
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc2c(n1)c(OC)ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C27H28N4O3/c1-17-14-28-18(2)25(29-17)20-12-21-15-31(10-11-34-27(21)24(13-20)33-4)16-22-9-8-19-6-5-7-23(32-3)26(19)30-22/h5-9,12-14H,10-11,15-16H2,1-4H3
• InChIKey: MDBVMESDSBPMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(8-methoxyquinolin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(8-methoxyquinolin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-[(8-methoxy-2-quinolinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3085036
• LogD (pH = 7.4): 3.0670843
• Log P: 3.0941746
• Molar Refractivity: 129.6664 cm^3
• Polarizability: 53.141453 Å^3
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.05
• LOG S: -4.43
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 3