7-chloro-4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 628218
• Molecular Formular: C18H15Cl2N3O2
• Molecular Mass: 376.2366
• Monoisotopic Mass: 375.0541321
• SMILES: n1c(noc1CN1Cc2c(OCC1)ccc(c2)Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C18H15Cl2N3O2/c19-14-3-1-12(2-4-14)18-21-17(25-22-18)11-23-7-8-24-16-6-5-15(20)9-13(16)10-23/h1-6,9H,7-8,10-11H2
• InChIKey: JNJUFNGPGKRIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.46718
• LogD (pH = 7.4): 4.7273817
• Log P: 4.7319503
• Molar Refractivity: 108.6713 cm^3
• Polarizability: 37.896427 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.75
• LOG S: -3.96
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3