N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)oxane-2-carboxamide

• ChemBase ID: 791190
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C2OCCCC2)cccn1
• Canonical SMILES: O=C(C1CCCCO1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-23(15-16-8-3-2-4-9-16)19-17(10-7-12-21-19)14-22-20(24)18-11-5-6-13-25-18/h2-4,7-10,12,18H,5-6,11,13-15H2,1H3,(H,22,24)
• InChIKey: LEKOXSJUEGWLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)oxane-2-carboxamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)oxane-2-carboxamide
• Synonyms: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.031283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3267834
• LogD (pH = 7.4): 2.9916813
• Log P: 3.0153637
• Molar Refractivity: 99.5137 cm^3
• Polarizability: 37.902176 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -3.48
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6