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

• ChemBase ID: 503314
• Molecular Formular: C25H29N3O5
• Molecular Mass: 451.51486
• Monoisotopic Mass: 451.21072104
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29N3O5/c29-23-19(24(30)26-11-16-4-2-1-3-5-16)13-28(18-7-8-18)14-20(23)25(31)27-12-17-6-9-21-22(10-17)33-15-32-21/h6,9-10,13-14,16,18H,1-5,7-8,11-12,15H2,(H,26,30)(H,27,31)
• InChIKey: BSQSFRCWBWZDHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527726
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5923066
• LogD (pH = 7.4): 2.592307
• Log P: 2.592307
• Molar Refractivity: 121.8332 cm^3
• Polarizability: 46.929565 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.86
• LOG S: -6.05
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 7