N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-4-acetamido-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 493057
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)c1ccc(NC(=O)C)cc1)CC1OCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C27H32N4O3/c1-18-7-5-8-21-15-22(26(30(3)4)29-25(18)21)16-31(17-24-9-6-14-34-24)27(33)20-10-12-23(13-11-20)28-19(2)32/h5,7-8,10-13,15,24H,6,9,14,16-17H2,1-4H3,(H,28,32)
• InChIKey: KKOKVUHSVNXJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-4-acetamido-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-4-acetamido-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 4-(acetylamino)-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6856775
• LogD (pH = 7.4): 4.0190344
• Log P: 4.025588
• Molar Refractivity: 136.3647 cm^3
• Polarizability: 51.839626 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.51
• LOG S: -6.4
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6