N-(butan-2-yl)-N-ethylquinoline-3-carboxamide

• ChemBase ID: 629864
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: C(=O)(c1cc2c(nc1)cccc2)N(C(CC)C)CC
• Canonical SMILES: CCC(N(C(=O)c1cnc2c(c1)cccc2)CC)C
• InChI: InChI=1S/C16H20N2O/c1-4-12(3)18(5-2)16(19)14-10-13-8-6-7-9-15(13)17-11-14/h6-12H,4-5H2,1-3H3
• InChIKey: GMJVKJUYVGVXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-ethylquinoline-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-(sec-butyl)quinoline-3-carboxamide
• Synonyms: N-(sec-butyl)-N-ethylquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0802608
• LogD (pH = 7.4): 3.0815892
• Log P: 3.0816061
• Molar Refractivity: 77.2911 cm^3
• Polarizability: 30.869326 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.93
• LOG S: -3.57
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4