N3-[(1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 419206
• Molecular Formular: C24H33N3O5S
• Molecular Mass: 475.60092
• Monoisotopic Mass: 475.21409217
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(O)CCCCC1)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COCCn1cc(C(=O)NCC2(O)CCCCC2)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C24H33N3O5S/c1-3-19(20-8-7-13-33-20)26-23(30)18-15-27(11-12-32-2)14-17(21(18)28)22(29)25-16-24(31)9-5-4-6-10-24/h7-8,13-15,19,31H,3-6,9-12,16H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: SXMOPGXMIXJHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210346
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2271657
• LogD (pH = 7.4): 2.2271657
• Log P: 2.2271664
• Molar Refractivity: 127.1824 cm^3
• Polarizability: 48.869946 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.02
• LOG S: -6.27
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 8