3-(2-hydroxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase ID: 478947
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: n1c(csc1C)CNC(=O)CCc1c(O)cccc1
• Canonical SMILES: O=C(NCc1csc(n1)C)CCc1ccccc1O
• InChI: InChI=1S/C14H16N2O2S/c1-10-16-12(9-19-10)8-15-14(18)7-6-11-4-2-3-5-13(11)17/h2-5,9,17H,6-8H2,1H3,(H,15,18)
• InChIKey: CXSRXMRVDFTZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-hydroxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• Synonyms: 3-(2-hydroxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.36589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7554802
• LogD (pH = 7.4): 1.7518761
• Log P: 1.7565334
• Molar Refractivity: 74.4059 cm^3
• Polarizability: 28.64826 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.01
• LOG S: -1.5
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5