N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 470796
• Molecular Formular: C26H24N4O4S
• Molecular Mass: 488.55816
• Monoisotopic Mass: 488.15182627
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCCc1ccccc1
• InChI: InChI=1S/C26H24N4O4S/c1-32-21-9-5-8-20(15-21)30-24(28-29-26(30)35-13-12-18-6-3-2-4-7-18)16-27-25(31)19-10-11-22-23(14-19)34-17-33-22/h2-11,14-15H,12-13,16-17H2,1H3,(H,27,31)
• InChIKey: SISOOURPNAVLQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.41798
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.3352857
• LogD (pH = 7.4): 4.3353
• Log P: 4.3353004
• Molar Refractivity: 146.0164 cm^3
• Polarizability: 52.056026 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.76
• LOG S: -6.92
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 8