N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3-methylphenyl)(thiophen-2-yl)methyl]ethanediamide

• ChemBase ID: 452714
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: c1(noc(c1)C)NC(=O)C(=O)NC(c1sccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(c1cccs1)NC(=O)C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C18H17N3O3S/c1-11-5-3-6-13(9-11)16(14-7-4-8-25-14)20-18(23)17(22)19-15-10-12(2)24-21-15/h3-10,16H,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: ADJUQHOYOCUEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3-methylphenyl)(thiophen-2-yl)methyl]ethanediamide
• IUPAC Traditional name: N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3-methylphenyl)(thiophen-2-yl)methyl]ethanediamide
• Synonyms: N-(5-methylisoxazol-3-yl)-N'-[(3-methylphenyl)(2-thienyl)methyl]ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.213473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.680856
• LogD (pH = 7.4): 3.6802351
• Log P: 3.680864
• Molar Refractivity: 97.1665 cm^3
• Polarizability: 35.654934 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -3.87
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5