N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase ID: 650363
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C2CNCC2)cccn1
• Canonical SMILES: O=C(C1CNCC1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H23N3O2/c1-13-5-3-6-14(2)17(13)24-19-16(7-4-9-21-19)12-22-18(23)15-8-10-20-11-15/h3-7,9,15,20H,8,10-12H2,1-2H3,(H,22,23)
• InChIKey: LBZTZAIAKFOFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-3-carboxamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.189403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.59790254
• LogD (pH = 7.4): -0.22858046
• Log P: 2.6366925
• Molar Refractivity: 94.1316 cm^3
• Polarizability: 36.342926 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -2.98
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5