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

• ChemBase ID: 553875
• Molecular Formular: C26H35N3O4
• Molecular Mass: 453.5738
• Monoisotopic Mass: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N(C(C)C)C
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C26H35N3O4/c1-19(2)28(3)25(32)22-17-29(14-15-33-4)16-21(23(22)30)24(31)27-18-26(12-8-9-13-26)20-10-6-5-7-11-20/h5-7,10-11,16-17,19H,8-9,12-15,18H2,1-4H3,(H,27,31)
• InChIKey: LAWHXXZIGPTIIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.796355
• LogD (pH = 7.4): 2.7963557
• Log P: 2.7963557
• Molar Refractivity: 129.2422 cm^3
• Polarizability: 49.539436 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -5.25
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 7