2-(methoxymethyl)-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 588259
• Molecular Formular: C24H33N3O4
• Molecular Mass: 427.53652
• Monoisotopic Mass: 427.24710655
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)NCCN1CCOCC1
• Canonical SMILES: COCc1c(C(=O)NCCN2CCOCC2)c(=O)cc(n1CCCc1ccccc1)C
• InChI: InChI=1S/C24H33N3O4/c1-19-17-22(28)23(24(29)25-10-12-26-13-15-31-16-14-26)21(18-30-2)27(19)11-6-9-20-7-4-3-5-8-20/h3-5,7-8,17H,6,9-16,18H2,1-2H3,(H,25,29)
• InChIKey: HQUYMDAHFTZRFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-(methoxymethyl)-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxamide
• Synonyms: 2-(methoxymethyl)-6-methyl-N-[2-(4-morpholinyl)ethyl]-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.321389
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6139867
• LogD (pH = 7.4): 1.913451
• Log P: 1.9189851
• Molar Refractivity: 124.6996 cm^3
• Polarizability: 46.79092 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -2.9
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 9