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

• ChemBase ID: 724935
• Molecular Formular: C28H35N3O3
• Molecular Mass: 461.5958
• Monoisotopic Mass: 461.267842
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)CCc1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C28H35N3O3/c1-20-9-7-11-22-17-23(28(30(2)3)29-27(20)22)18-31(19-24-12-8-16-34-24)26(32)15-14-21-10-5-6-13-25(21)33-4/h5-7,9-11,13,17,24H,8,12,14-16,18-19H2,1-4H3
• InChIKey: KSLXMJPBHSLEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.714989
• LogD (pH = 7.4): 5.048386
• Log P: 5.0549407
• Molar Refractivity: 136.6173 cm^3
• Polarizability: 53.39638 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.39
• LOG S: -6.04
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7