7-chloro-4-(8-fluoroquinoline-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 607694
• Molecular Formular: C19H14ClFN2O2
• Molecular Mass: 356.7780632
• Monoisotopic Mass: 356.0727836
• SMILES: n1c(C(=O)N2Cc3c(OCC2)ccc(c3)Cl)ccc2c1c(F)ccc2
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H14ClFN2O2/c20-14-5-7-17-13(10-14)11-23(8-9-25-17)19(24)16-6-4-12-2-1-3-15(21)18(12)22-16/h1-7,10H,8-9,11H2
• InChIKey: WCNKLTJZXZLZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-(8-fluoroquinoline-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-(8-fluoroquinoline-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-[(8-fluoro-2-quinolinyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Polarizability: 36.371616 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9567668
• LogD (pH = 7.4): 3.9567668
• Log P: 3.9567668
• Molar Refractivity: 92.6071 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.36