2-hydroxy-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 499086
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: C(=O)(c1c(nccc1)O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(c1cccnc1O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C16H18N2O3S/c19-15-14(4-1-6-17-15)16(20)18(9-12-5-8-22-11-12)10-13-3-2-7-21-13/h1,4-6,8,11,13H,2-3,7,9-10H2,(H,17,19)
• InChIKey: OUQDHTUTPMMHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-hydroxy-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• Synonyms: 2-hydroxy-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.44
• LOG S: -3.61
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 85.0404 cm^3
• Polarizability: 32.17319 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.011907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9179304
• LogD (pH = 7.4): 2.9169166
• Log P: 2.917962