N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 418485
• Molecular Formular: C23H24N2O3S
• Molecular Mass: 408.51326
• Monoisotopic Mass: 408.15076364
• SMILES: N(C(=O)c1sccc1)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1cccs1)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCOC1
• InChI: InChI=1S/C23H24N2O3S/c26-23(22-8-4-12-29-22)25(15-20-6-1-2-10-24-20)14-18-5-3-7-21(13-18)28-17-19-9-11-27-16-19/h1-8,10,12-13,19H,9,11,14-17H2
• InChIKey: OPFLDTILAUMPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• Synonyms: N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -4.32

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3403099
• LogD (pH = 7.4): 3.3577418
• Log P: 3.357969
• Molar Refractivity: 113.4227 cm^3
• Polarizability: 43.646416 Å^3
• Polar Surface Area: 51.66 Å^2