N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 630832
• Molecular Formular: C25H24ClN5O2S
• Molecular Mass: 494.00836
• Monoisotopic Mass: 493.13392371
• SMILES: n1(c(nnc1SCC(=C)Cl)C(NC(=O)c1c(noc1C)c1ccccc1)Cc1ccccc1)C
• Canonical SMILES: ClC(=C)CSc1nnc(n1C)C(NC(=O)c1c(C)onc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C25H24ClN5O2S/c1-16(26)15-34-25-29-28-23(31(25)3)20(14-18-10-6-4-7-11-18)27-24(32)21-17(2)33-30-22(21)19-12-8-5-9-13-19/h4-13,20H,1,14-15H2,2-3H3,(H,27,32)
• InChIKey: HQAMWFUIQILELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• Synonyms: N-(1-{5-[(2-chloro-2-propen-1-yl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-5-methyl-3-phenyl-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8329983
• LogD (pH = 7.4): 4.833023
• Log P: 4.833024
• Molar Refractivity: 138.8235 cm^3
• Polarizability: 52.61433 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.42
• LOG S: -7.17
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 9