3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase ID: 669017
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: n1c(cc(o1)CN(C(=O)CCc1nc(sc1)N)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCc1csc(n1)N
• InChI: InChI=1S/C17H18N4O2S/c1-21(16(22)8-7-13-11-24-17(18)19-13)10-14-9-15(20-23-14)12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H2,18,19)
• InChIKey: PCGLKLTYZSXNRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0649807
• LogD (pH = 7.4): 2.1252713
• Log P: 2.1261003
• Molar Refractivity: 93.2368 cm^3
• Polarizability: 36.177914 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.45
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6