8-chloro-2-(furan-2-yl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]quinoline-4-carboxamide

• ChemBase ID: 821364
• Molecular Formular: C19H14ClN3O3
• Molecular Mass: 367.78576
• Monoisotopic Mass: 367.072369
• SMILES: n1c2c(c(cc1c1occc1)C(=O)NCc1noc(c1)C)cccc2Cl
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1cc(nc2c1cccc2Cl)c1ccco1
• InChI: InChI=1S/C19H14ClN3O3/c1-11-8-12(23-26-11)10-21-19(24)14-9-16(17-6-3-7-25-17)22-18-13(14)4-2-5-15(18)20/h2-9H,10H2,1H3,(H,21,24)
• InChIKey: SZMYVJCDEIROPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(furan-2-yl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]quinoline-4-carboxamide
• IUPAC Traditional name: 8-chloro-2-(furan-2-yl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]quinoline-4-carboxamide
• Synonyms: 8-chloro-2-(2-furyl)-N-[(5-methyl-3-isoxazolyl)methyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.756981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.272634
• LogD (pH = 7.4): 3.2726355
• Log P: 3.2726355
• Molar Refractivity: 96.5964 cm^3
• Polarizability: 38.671783 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -4.22
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4