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

• ChemBase ID: 570525
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: c1(noc(c1)CNC(C(=O)Nc1nccs1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CNC(C(=O)Nc1nccs1)C
• InChI: InChI=1S/C17H18N4O3S/c1-11(16(22)20-17-18-7-8-25-17)19-10-12-9-14(21-24-12)13-5-3-4-6-15(13)23-2/h3-9,11,19H,10H2,1-2H3,(H,18,20,22)
• InChIKey: DDWAYVGDRKAYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 1.56
• LOG S: -3.15

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.584228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1975847
• LogD (pH = 7.4): 2.4176373
• Log P: 2.5156379
• Molar Refractivity: 95.3904 cm^3
• Polarizability: 37.26504 Å^3
• Polar Surface Area: 89.28 Å^2