8-chloro-N,N-bis(1,3-oxazol-4-ylmethyl)quinoline-2-carboxamide

• ChemBase ID: 485264
• Molecular Formular: C18H13ClN4O3
• Molecular Mass: 368.77382
• Monoisotopic Mass: 368.06761798
• SMILES: n1c(C(=O)N(Cc2ncoc2)Cc2ncoc2)ccc2c1c(Cl)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(Cl)ccc2)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C18H13ClN4O3/c19-15-3-1-2-12-4-5-16(22-17(12)15)18(24)23(6-13-8-25-10-20-13)7-14-9-26-11-21-14/h1-5,8-11H,6-7H2
• InChIKey: DRYOFXKTIQINAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-N,N-bis(1,3-oxazol-4-ylmethyl)quinoline-2-carboxamide
• IUPAC Traditional name: 8-chloro-N,N-bis(1,3-oxazol-4-ylmethyl)quinoline-2-carboxamide
• Synonyms: 8-chloro-N,N-bis(1,3-oxazol-4-ylmethyl)quinoline-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.27
• LOG S: -3.43
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 1.9144586
• LogD (pH = 7.4): 1.9144607
• Log P: 1.9144607
• Molar Refractivity: 92.8835 cm^3
• Polarizability: 36.537724 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0