4-(1,4-oxazepane-4-carbonyl)-2-(pyridin-4-yl)quinoline

• ChemBase ID: 434220
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c1(C(=O)N2CCCOCC2)cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)N1CCCOCC1
• InChI: InChI=1S/C20H19N3O2/c24-20(23-10-3-12-25-13-11-23)17-14-19(15-6-8-21-9-7-15)22-18-5-2-1-4-16(17)18/h1-2,4-9,14H,3,10-13H2
• InChIKey: XQKFANSXRNHAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,4-oxazepane-4-carbonyl)-2-(pyridin-4-yl)quinoline
• IUPAC Traditional name: 4-(1,4-oxazepane-4-carbonyl)-2-(pyridin-4-yl)quinoline
• Synonyms: 4-(1,4-oxazepan-4-ylcarbonyl)-2-(4-pyridinyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0672164
• LogD (pH = 7.4): 2.085516
• Log P: 2.0857553
• Molar Refractivity: 95.3983 cm^3
• Polarizability: 39.045593 Å^3
• Polar Surface Area: 55.32 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: 0.81
• LOG S: -2.32
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2