N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}morpholine-2-carboxamide

• ChemBase ID: 491196
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(ncc(s1)CNC(=O)C1OCCNC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNC(=O)C1CNCCO1
• InChI: InChI=1S/C16H19N3O3S/c1-21-12-4-2-3-11(7-12)16-19-9-13(23-16)8-18-15(20)14-10-17-5-6-22-14/h2-4,7,9,14,17H,5-6,8,10H2,1H3,(H,18,20)
• InChIKey: VKCYPPICPNEARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}morpholine-2-carboxamide
• IUPAC Traditional name: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}morpholine-2-carboxamide
• Synonyms: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.190297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.115767
• LogD (pH = 7.4): 0.58090866
• Log P: 1.0780984
• Molar Refractivity: 97.4866 cm^3
• Polarizability: 34.662704 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.9
• LOG S: -2.4
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 5