N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 563757
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25N3O5/c1-2-26-24(30)19-14-28(11-10-17-6-4-3-5-7-17)15-20(23(19)29)25(31)27-13-18-8-9-21-22(12-18)33-16-32-21/h3-9,12,14-15H,2,10-11,13,16H2,1H3,(H,26,30)(H,27,31)
• InChIKey: FLUKAACYQKKCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N'-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632034
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3824012
• LogD (pH = 7.4): 2.3824015
• Log P: 2.3824015
• Molar Refractivity: 122.9932 cm^3
• Polarizability: 46.837624 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -6.15
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 7