3-({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amino)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 598951
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: n1c(cc(o1)CNCCC(=O)Nc1nccs1)c1ncccc1
• Canonical SMILES: O=C(Nc1nccs1)CCNCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C15H15N5O2S/c21-14(19-15-18-7-8-23-15)4-6-16-10-11-9-13(20-22-11)12-3-1-2-5-17-12/h1-3,5,7-9,16H,4,6,10H2,(H,18,19,21)
• InChIKey: PLCYIPKJUHYRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-{[(3-pyridin-2-ylisoxazol-5-yl)methyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.769448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6792706
• LogD (pH = 7.4): 1.0158614
• Log P: 1.5097355
• Molar Refractivity: 86.6038 cm^3
• Polarizability: 33.859585 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.01
• LOG S: -2.46
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7