N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2,5-dimethoxybenzamide

• ChemBase ID: 585268
• Molecular Formular: C24H28N4O4S
• Molecular Mass: 468.56852
• Monoisotopic Mass: 468.1831264
• SMILES: n1(c(nnc1CNC(=O)c1c(ccc(c1)OC)OC)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1)OC
• InChI: InChI=1S/C24H28N4O4S/c1-30-18-10-11-21(31-2)20(13-18)23(29)25-14-22-26-27-24(33-16-19-9-6-12-32-19)28(22)15-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14-16H2,1-2H3,(H,25,29)
• InChIKey: ZFYLJQGNMKJOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2,5-dimethoxybenzamide
• IUPAC Traditional name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2,5-dimethoxybenzamide
• Synonyms: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.563676
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8704314
• LogD (pH = 7.4): 2.870457
• Log P: 2.8704574
• Molar Refractivity: 130.2695 cm^3
• Polarizability: 49.18465 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.94
• LOG S: -5.29
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 8