N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase ID: 728700
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(nc(no1)CNC(=O)c1c2c(nc(c1)C)c(c(cc2)C)C)C(=O)N
• Canonical SMILES: Cc1cc(C(=O)NCc2noc(n2)C(=O)N)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C17H17N5O3/c1-8-4-5-11-12(6-9(2)20-14(11)10(8)3)16(24)19-7-13-21-17(15(18)23)25-22-13/h4-6H,7H2,1-3H3,(H2,18,23)(H,19,24)
• InChIKey: DLVMFNUZIXDRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide
• Synonyms: N-{[5-(aminocarbonyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7,8-trimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.142836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5198661
• LogD (pH = 7.4): 1.5295615
• Log P: 1.5297382
• Molar Refractivity: 91.9233 cm^3
• Polarizability: 34.492985 Å^3
• Polar Surface Area: 124.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.87
• LOG S: -3.27
• Polar Surface Area: 124.0 Å^2
• Rotatable Bonds: 4