1-(2-methoxyethyl)-N3-(1-methoxypropan-2-yl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 357687
• Molecular Formular: C26H35N3O5
• Molecular Mass: 469.5732
• Monoisotopic Mass: 469.25767124
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)NC(COC)C
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NC(COC)C
• InChI: InChI=1S/C26H35N3O5/c1-19(17-34-3)28-25(32)22-16-29(13-14-33-2)15-21(23(22)30)24(31)27-18-26(11-7-8-12-26)20-9-5-4-6-10-20/h4-6,9-10,15-16,19H,7-8,11-14,17-18H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: XUNHLZYZRVXTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-N3-(1-methoxypropan-2-yl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-(2-methoxyethyl)-N3-(1-methoxypropan-2-yl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: 1-(2-methoxyethyl)-N-(2-methoxy-1-methylethyl)-4-oxo-N'-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.049253
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1688957
• LogD (pH = 7.4): 2.168896
• Log P: 2.1688962
• Molar Refractivity: 130.6404 cm^3
• Polarizability: 50.2444 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -5.08
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 9