N-[(2-phenoxypyridin-3-yl)methyl]pyridine-2-carboxamide

• ChemBase ID: 626062
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: c1(c(CNC(=O)c2ncccc2)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C18H15N3O2/c22-17(16-10-4-5-11-19-16)21-13-14-7-6-12-20-18(14)23-15-8-2-1-3-9-15/h1-12H,13H2,(H,21,22)
• InChIKey: GCXZEWDRFWLODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-phenoxypyridin-3-yl)methyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(2-phenoxypyridin-3-yl)methyl]pyridine-2-carboxamide
• Synonyms: N-[(2-phenoxy-3-pyridinyl)methyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8172028
• LogD (pH = 7.4): 2.8172843
• Log P: 2.8172855
• Molar Refractivity: 86.5142 cm^3
• Polarizability: 33.131138 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.57
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5