2-(3-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenoxy)acetamide

• ChemBase ID: 544058
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1c(noc1CN(Cc1cc(OCC(=O)N)ccc1)C)c1ncccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H19N5O3/c1-23(10-13-5-4-6-14(9-13)25-12-16(19)24)11-17-21-18(22-26-17)15-7-2-3-8-20-15/h2-9H,10-12H2,1H3,(H2,19,24)
• InChIKey: PHIVEQLLOVUYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenoxy)acetamide
• IUPAC Traditional name: 2-(3-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenoxy)acetamide
• Synonyms: 2-{3-[(methyl{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.35653508
• LogD (pH = 7.4): 1.5681528
• Log P: 1.6627122
• Molar Refractivity: 106.4086 cm^3
• Polarizability: 37.04985 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.362637
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.4
• LOG S: -2.97
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7