N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2-ethyl-N-(oxolan-2-ylmethyl)butanamide

• ChemBase ID: 399902
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)C(CC)CC)CC1OCCC1
• Canonical SMILES: CCC(C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1)CC
• InChI: InChI=1S/C24H35N3O2/c1-6-18(7-2)24(28)27(16-21-12-9-13-29-21)15-20-14-19-11-8-10-17(3)22(19)25-23(20)26(4)5/h8,10-11,14,18,21H,6-7,9,12-13,15-16H2,1-5H3
• InChIKey: HAOMHCDFKIHPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2-ethyl-N-(oxolan-2-ylmethyl)butanamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2-ethyl-N-(oxolan-2-ylmethyl)butanamide
• Synonyms: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-2-ethyl-N-(tetrahydro-2-furanylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7264113
• LogD (pH = 7.4): 5.0598083
• Log P: 5.066363
• Molar Refractivity: 119.2346 cm^3
• Polarizability: 46.813366 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.27
• LOG S: -4.48
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5