N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-butyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 831964
• Molecular Formular: C22H27N3O5
• Molecular Mass: 413.46688
• Monoisotopic Mass: 413.19507098
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C22H27N3O5/c1-4-5-8-23-21(27)16-11-25(14(2)3)12-17(20(16)26)22(28)24-10-15-6-7-18-19(9-15)30-13-29-18/h6-7,9,11-12,14H,4-5,8,10,13H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: QNLCEHJXQRMNFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.600431
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.109741
• LogD (pH = 7.4): 2.1097412
• Log P: 2.1097412
• Molar Refractivity: 111.918 cm^3
• Polarizability: 42.863235 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: 1.28
• LOG S: -5.5
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5