2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 707142
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)NCc1ncccc1
• Canonical SMILES: COCc1c(C(=O)NCc2ccccn2)c(=O)cc(n1CCCc1ccccc1)C
• InChI: InChI=1S/C24H27N3O3/c1-18-15-22(28)23(24(29)26-16-20-12-6-7-13-25-20)21(17-30-2)27(18)14-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-13,15H,8,11,14,16-17H2,1-2H3,(H,26,29)
• InChIKey: BNAOENXJLWUTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.451097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.689144
• LogD (pH = 7.4): 2.706882
• Log P: 2.7071137
• Molar Refractivity: 119.5395 cm^3
• Polarizability: 44.782776 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -5.61
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 8