N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 773533
• Molecular Formular: C26H30N2O2
• Molecular Mass: 402.5286
• Monoisotopic Mass: 402.23072821
• SMILES: c1(nc2c(cc1CN(C(=O)CC)CC1OCCC1)cc(cc2)C)c1c(C)cccc1
• Canonical SMILES: CCC(=O)N(Cc1cc2cc(C)ccc2nc1c1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C26H30N2O2/c1-4-25(29)28(17-22-9-7-13-30-22)16-21-15-20-14-18(2)11-12-24(20)27-26(21)23-10-6-5-8-19(23)3/h5-6,8,10-12,14-15,22H,4,7,9,13,16-17H2,1-3H3
• InChIKey: BCVHRUZXHFQGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: N-{[6-methyl-2-(2-methylphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4742994
• LogD (pH = 7.4): 5.478185
• Log P: 5.478235
• Molar Refractivity: 120.5214 cm^3
• Polarizability: 49.267323 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.79
• LOG S: -5.04
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5