N3-(2,3-dihydro-1H-inden-2-yl)-N5-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 630656
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H27N3O3/c1-2-27-25(31)22-16-29(13-12-18-8-4-3-5-9-18)17-23(24(22)30)26(32)28-21-14-19-10-6-7-11-20(19)15-21/h3-11,16-17,21H,2,12-15H2,1H3,(H,27,31)(H,28,32)
• InChIKey: OBDUUPLYSZHBNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1474845
• LogD (pH = 7.4): 3.1474848
• Log P: 3.1474848
• Molar Refractivity: 124.9611 cm^3
• Polarizability: 47.30933 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -7.63
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6