3-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butanamide

• ChemBase ID: 578146
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(c(CNC(=O)CC(N)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)CC(N)C
• InChI: InChI=1S/C17H21N3O3/c1-12(18)10-16(21)20-11-13-6-5-9-19-17(13)23-15-8-4-3-7-14(15)22-2/h3-9,12H,10-11,18H2,1-2H3,(H,20,21)
• InChIKey: XAXOJBKVGDRTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butanamide
• IUPAC Traditional name: 3-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butanamide
• Synonyms: 3-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.949367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6045046
• LogD (pH = 7.4): -0.5509789
• Log P: 1.3667198
• Molar Refractivity: 87.3137 cm^3
• Polarizability: 34.218727 Å^3
• Polar Surface Area: 86.47 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: -0.6
• LOG S: -2.3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 7