5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 459126
• Molecular Formular: C21H21N5O4S
• Molecular Mass: 439.48754
• Monoisotopic Mass: 439.13142518
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C21H21N5O4S/c1-26-13-23-24-21(26)31-10-9-22-20(27)17-11-14(30-25-17)12-29-19-8-7-18(28-2)15-5-3-4-6-16(15)19/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,27)
• InChIKey: UPXBVONHAPIHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(4-methoxy-1-naphthyl)oxy]methyl}-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.170477
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1156883
• LogD (pH = 7.4): 2.1158152
• Log P: 2.1158233
• Molar Refractivity: 119.5619 cm^3
• Polarizability: 45.35365 Å^3
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.96
• LOG S: -6.29
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 8