N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)oxane-2-carboxamide

• ChemBase ID: 638429
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N(C(=O)C1OCCCC1)(Cc1c(OC)cccc1)Cc1ccncc1
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CCCCO1)Cc1ccncc1
• InChI: InChI=1S/C20H24N2O3/c1-24-18-7-3-2-6-17(18)15-22(14-16-9-11-21-12-10-16)20(23)19-8-4-5-13-25-19/h2-3,6-7,9-12,19H,4-5,8,13-15H2,1H3
• InChIKey: PUDJQUXNNNTLCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)oxane-2-carboxamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)oxane-2-carboxamide
• Synonyms: N-(2-methoxybenzyl)-N-(pyridin-4-ylmethyl)tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.939253
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2692673
• LogD (pH = 7.4): 2.3772476
• Log P: 2.3788671
• Molar Refractivity: 96.1315 cm^3
• Polarizability: 37.437748 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -1.69
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6