N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase ID: 657190
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCN2OCCC2)cccn1
• Canonical SMILES: O=C(NCc1cccnc1Oc1c(C)cccc1C)CCN1CCCO1
• InChI: InChI=1S/C20H25N3O3/c1-15-6-3-7-16(2)19(15)26-20-17(8-4-10-21-20)14-22-18(24)9-12-23-11-5-13-25-23/h3-4,6-8,10H,5,9,11-14H2,1-2H3,(H,22,24)
• InChIKey: FDKCRTGGSMSWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-3-(2-isoxazolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.215295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4515376
• LogD (pH = 7.4): 2.451784
• Log P: 2.451787
• Molar Refractivity: 100.432 cm^3
• Polarizability: 38.876995 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -2.81
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7