N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 784988
• Molecular Formular: C28H34N4O5
• Molecular Mass: 506.59336
• Monoisotopic Mass: 506.25292021
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N1CCOCC1)CC1OCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc(C)c([nH]c1=O)C)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C28H34N4O5/c1-18-13-24(27(33)29-19(18)2)28(34)32(17-23-5-4-10-37-23)16-21-14-20-6-7-22(35-3)15-25(20)30-26(21)31-8-11-36-12-9-31/h6-7,13-15,23H,4-5,8-12,16-17H2,1-3H3,(H,29,33)
• InChIKey: LFKFOYCBDKEHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-5,6-dimethyl-2-oxo-N-(tetrahydro-2-furanylmethyl)-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002504
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8379313
• LogD (pH = 7.4): 2.3057108
• Log P: 2.316995
• Molar Refractivity: 142.9047 cm^3
• Polarizability: 54.87081 Å^3
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.19
• LOG S: -2.35
• Polar Surface Area: 96.99 Å^2
• Rotatable Bonds: 6