8-chloro-2-(furan-2-yl)-4-(1,4-oxazepane-4-carbonyl)quinoline

• ChemBase ID: 712322
• Molecular Formular: C19H17ClN2O3
• Molecular Mass: 356.80288
• Monoisotopic Mass: 356.09277009
• SMILES: c1(C(=O)N2CCCOCC2)c2c(nc(c1)c1occc1)c(Cl)ccc2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2Cl)c1ccco1)N1CCOCCC1
• InChI: InChI=1S/C19H17ClN2O3/c20-15-5-1-4-13-14(19(23)22-7-3-9-24-11-8-22)12-16(21-18(13)15)17-6-2-10-25-17/h1-2,4-6,10,12H,3,7-9,11H2
• InChIKey: CSPOUFAUQDHMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(furan-2-yl)-4-(1,4-oxazepane-4-carbonyl)quinoline
• IUPAC Traditional name: 8-chloro-2-(furan-2-yl)-4-(1,4-oxazepane-4-carbonyl)quinoline
• Synonyms: 8-chloro-2-(2-furyl)-4-(1,4-oxazepan-4-ylcarbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.967719
• LogD (pH = 7.4): 2.967719
• Log P: 2.967719
• Molar Refractivity: 94.7509 cm^3
• Polarizability: 38.66188 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 2