7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(quinolin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 329128
• Molecular Formular: C26H26N4O2
• Molecular Mass: 426.51024
• Monoisotopic Mass: 426.20557609
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1c2c(nccc2)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc2c1cccn2)c1nc(C)cnc1C
• InChI: InChI=1S/C26H26N4O2/c1-17-14-28-18(2)25(29-17)20-12-21-16-30(10-11-32-26(21)24(13-20)31-3)15-19-6-4-8-23-22(19)7-5-9-27-23/h4-9,12-14H,10-11,15-16H2,1-3H3
• InChIKey: XIWZAFNZQJSUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(quinolin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-(5-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.97819686
• LogD (pH = 7.4): 2.6873605
• Log P: 3.1703742
• Molar Refractivity: 123.7254 cm^3
• Polarizability: 50.65079 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.75
• LOG S: -4.5
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 3