2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 595532
• Molecular Formular: C14H15F2N3O2S
• Molecular Mass: 327.3496064
• Monoisotopic Mass: 327.08530418
• SMILES: N(c1nccs1)C(=O)C(NCc1c(c(c(cc1)OC)F)F)C
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(C(=O)Nc1nccs1)C
• InChI: InChI=1S/C14H15F2N3O2S/c1-8(13(20)19-14-17-5-6-22-14)18-7-9-3-4-10(21-2)12(16)11(9)15/h3-6,8,18H,7H2,1-2H3,(H,17,19,20)
• InChIKey: CQAPAYZYSKQJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-[(2,3-difluoro-4-methoxybenzyl)amino]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.584495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82779866
• LogD (pH = 7.4): 2.2866926
• Log P: 2.4834194
• Molar Refractivity: 79.7395 cm^3
• Polarizability: 29.82276 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -3.42
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6