1-(2-methoxyethyl)-4-oxo-N3-[(1-phenylcyclopentyl)methyl]-N5-[2-(propan-2-yloxy)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 860466
• Molecular Formular: C27H37N3O5
• Molecular Mass: 483.59978
• Monoisotopic Mass: 483.2733213
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCOC(C)C)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NCCOC(C)C
• InChI: InChI=1S/C27H37N3O5/c1-20(2)35-15-13-28-25(32)22-17-30(14-16-34-3)18-23(24(22)31)26(33)29-19-27(11-7-8-12-27)21-9-5-4-6-10-21/h4-6,9-10,17-18,20H,7-8,11-16,19H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: GQAGALKPEPJNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-4-oxo-N3-[(1-phenylcyclopentyl)methyl]-N5-[2-(propan-2-yloxy)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(2-isopropoxyethyl)-1-(2-methoxyethyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: N-(2-isopropoxyethyl)-1-(2-methoxyethyl)-4-oxo-N'-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.822484
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5257037
• LogD (pH = 7.4): 2.5257041
• Log P: 2.5257041
• Molar Refractivity: 135.389 cm^3
• Polarizability: 52.08249 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.66
• LOG S: -5.18
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 10