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

• ChemBase ID: 317942
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25N3O5/c1-26-24(30)19-14-28(11-5-8-17-6-3-2-4-7-17)15-20(23(19)29)25(31)27-13-18-9-10-21-22(12-18)33-16-32-21/h2-4,6-7,9-10,12,14-15H,5,8,11,13,16H2,1H3,(H,26,30)(H,27,31)
• InChIKey: MMVMGHJKYLWNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.594372
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.470162
• LogD (pH = 7.4): 2.4701622
• Log P: 2.4701622
• Molar Refractivity: 122.8456 cm^3
• Polarizability: 46.838413 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: 1.33
• LOG S: -6.09
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 8