7-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 390428
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: c1(oc(nn1)C)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)c1nnc(o1)C
• InChI: InChI=1S/C12H12ClN3O2/c1-8-14-15-12(18-8)16-4-5-17-11-3-2-10(13)6-9(11)7-16/h2-3,6H,4-5,7H2,1H3
• InChIKey: YFEQJLAESJLRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8693652
• LogD (pH = 7.4): 1.8693657
• Log P: 1.8693657
• Molar Refractivity: 69.2378 cm^3
• Polarizability: 25.346981 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.5
• LOG S: -3.1
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 1