7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 720712
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCOc2c(C1)cc(cc2OC)c1nc(C)cnc1C
• InChI: InChI=1S/C26H29N3O3/c1-5-11-31-23-9-7-6-8-20(23)16-29-10-12-32-26-22(17-29)13-21(14-24(26)30-4)25-19(3)27-15-18(2)28-25/h5-9,13-15H,1,10-12,16-17H2,2-4H3
• InChIKey: OTQGHXMXOPYUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[2-(allyloxy)benzyl]-7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1650453
• LogD (pH = 7.4): 3.4650576
• Log P: 3.586298
• Molar Refractivity: 125.43 cm^3
• Polarizability: 49.947952 Å^3
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.56
• LOG S: -4.35
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 6