N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide

• ChemBase ID: 584989
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(c(CNC(=O)C(NC)(C)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: CNC(C(=O)NCc1cccnc1Oc1ccccc1OC)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2,19-3)17(22)21-12-13-8-7-11-20-16(13)24-15-10-6-5-9-14(15)23-4/h5-11,19H,12H2,1-4H3,(H,21,22)
• InChIKey: FCBSDUVPSOKXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide
• IUPAC Traditional name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide
• Synonyms: N~1~-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-N~2~,2-dimethylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.689491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.90749514
• LogD (pH = 7.4): 0.5369519
• Log P: 2.1472425
• Molar Refractivity: 92.1773 cm^3
• Polarizability: 36.059265 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.34
• LOG S: -2.62
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 7