N-butyl-N-cycloheptylquinoxaline-6-carboxamide

• ChemBase ID: 835203
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: C(=O)(N(C1CCCCCC1)CCCC)c1cc2nccnc2cc1
• Canonical SMILES: CCCCN(C(=O)c1ccc2c(c1)nccn2)C1CCCCCC1
• InChI: InChI=1S/C20H27N3O/c1-2-3-14-23(17-8-6-4-5-7-9-17)20(24)16-10-11-18-19(15-16)22-13-12-21-18/h10-13,15,17H,2-9,14H2,1H3
• InChIKey: HIWPSNYCIQPRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-cycloheptylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-butyl-N-cycloheptylquinoxaline-6-carboxamide
• Synonyms: N-butyl-N-cycloheptylquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Molar Refractivity: 95.811 cm^3
• Polarizability: 38.443546 Å^3
• Polar Surface Area: 46.09 Å^2
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1647916
• LogD (pH = 7.4): 4.1648088
• Log P: 4.164809

供应商提供(Chembridge)

• Rotatable Bonds: 5
• Polar Surface Area: 46.09 Å^2
• H Acceptors: 3
• H Donor: 0
• Log P: 4.22
• LOG S: -5.18