1-benzyl-N3-methyl-4-oxo-N5-(prop-2-en-1-yl)-N3-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 509809
• Molecular Formular: C23H23N3O3S
• Molecular Mass: 421.51202
• Monoisotopic Mass: 421.14601261
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)N(Cc1sccc1)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C23H23N3O3S/c1-3-11-24-22(28)19-15-26(13-17-8-5-4-6-9-17)16-20(21(19)27)23(29)25(2)14-18-10-7-12-30-18/h3-10,12,15-16H,1,11,13-14H2,2H3,(H,24,28)
• InChIKey: JISMMRDIECWFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-methyl-4-oxo-N5-(prop-2-en-1-yl)-N3-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-methyl-4-oxo-N5-(prop-2-en-1-yl)-N3-(thiophen-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N'-allyl-1-benzyl-N-methyl-4-oxo-N-(2-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.985901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9815059
• LogD (pH = 7.4): 2.981506
• Log P: 2.981506
• Molar Refractivity: 118.672 cm^3
• Polarizability: 44.689034 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.2
• LOG S: -5.66
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 8