5-(3-acetylphenoxymethyl)-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 404485
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1n(cnn1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)Cc1nncn1C
• InChI: InChI=1S/C18H19N5O4/c1-12(24)13-5-4-6-14(7-13)26-10-15-8-16(21-27-15)18(25)22(2)9-17-20-19-11-23(17)3/h4-8,11H,9-10H2,1-3H3
• InChIKey: VAQHGXHWAHTOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-acetylphenoxymethyl)-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3-acetylphenoxymethyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.950697
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.008353427
• LogD (pH = 7.4): 0.008476838
• Log P: 0.008478412
• Molar Refractivity: 99.3632 cm^3
• Polarizability: 36.071888 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.11
• LOG S: -2.25
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 7