1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-2-propyl-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 395228
• Molecular Formular: C25H33N3O5
• Molecular Mass: 455.54662
• Monoisotopic Mass: 455.24202117
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: CCCc1c(C(=O)NCCCN2CCOCC2)c(=O)cc(n1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H33N3O5/c1-3-5-20-24(25(30)26-8-4-9-27-10-12-31-13-11-27)21(29)14-18(2)28(20)16-19-6-7-22-23(15-19)33-17-32-22/h6-7,14-15H,3-5,8-13,16-17H2,1-2H3,(H,26,30)
• InChIKey: OBNXKUULKMPYTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-2-propyl-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-2-propylpyridine-3-carboxamide
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-6-methyl-N-[3-(4-morpholinyl)propyl]-4-oxo-2-propyl-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05279
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3439122
• LogD (pH = 7.4): 2.2037299
• Log P: 2.239823
• Molar Refractivity: 128.806 cm^3
• Polarizability: 48.647648 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -2.53
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 7