2-{methyl[(4-phenoxyphenyl)methyl]amino}-1,3-thiazole-4-carboxamide

• ChemBase ID: 464335
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: n1c(csc1N(Cc1ccc(Oc2ccccc2)cc1)C)C(=O)N
• Canonical SMILES: CN(c1scc(n1)C(=O)N)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c1-21(18-20-16(12-24-18)17(19)22)11-13-7-9-15(10-8-13)23-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,19,22)
• InChIKey: LMXSQTZMOOGCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[(4-phenoxyphenyl)methyl]amino}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{methyl[(4-phenoxyphenyl)methyl]amino}-1,3-thiazole-4-carboxamide
• Synonyms: 2-[methyl(4-phenoxybenzyl)amino]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.216105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8855822
• LogD (pH = 7.4): 3.8855834
• Log P: 3.8855834
• Molar Refractivity: 94.7281 cm^3
• Polarizability: 35.687695 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.09
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 6