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

• ChemBase ID: 663867
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCN2OCCCC2)cccn1
• Canonical SMILES: O=C(NCc1cccnc1Oc1c(C)cccc1C)CCN1CCCCO1
• InChI: InChI=1S/C21H27N3O3/c1-16-7-5-8-17(2)20(16)27-21-18(9-6-11-22-21)15-23-19(25)10-13-24-12-3-4-14-26-24/h5-9,11H,3-4,10,12-15H2,1-2H3,(H,23,25)
• InChIKey: XTJSSHXOGQJQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.267546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9683995
• LogD (pH = 7.4): 2.9691403
• Log P: 2.9691496
• Molar Refractivity: 105.0766 cm^3
• Polarizability: 40.717953 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: 3.69
• LOG S: -3.36
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7