N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N,2,3,6-tetramethylquinoline-4-carboxamide

• ChemBase ID: 701482
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(C(=O)N(Cc2noc(c2)C2CC2)C)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(Cc1noc(c1)C1CC1)C)c(c(n2)C)C
• InChI: InChI=1S/C21H23N3O2/c1-12-5-8-18-17(9-12)20(13(2)14(3)22-18)21(25)24(4)11-16-10-19(26-23-16)15-6-7-15/h5,8-10,15H,6-7,11H2,1-4H3
• InChIKey: BKPLPZIGAOCDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N,2,3,6-tetramethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N,2,3,6-tetramethylquinoline-4-carboxamide
• Synonyms: N-[(5-cyclopropyl-3-isoxazolyl)methyl]-N,2,3,6-tetramethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3689954
• LogD (pH = 7.4): 3.3807745
• Log P: 3.3809268
• Molar Refractivity: 101.4005 cm^3
• Polarizability: 39.04246 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -3.97
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4