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

• ChemBase ID: 588909
• Molecular Formular: C23H26N4O3S
• Molecular Mass: 438.54254
• Monoisotopic Mass: 438.17256171
• SMILES: n1(c(nnc1CNC(=O)c1c(OC)cccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C23H26N4O3S/c1-29-20-12-6-5-11-19(20)22(28)24-14-21-25-26-23(31-16-18-10-7-13-30-18)27(21)15-17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-16H2,1H3,(H,24,28)
• InChIKey: BKRQXELVSRPDKA-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-methoxybenzamide
• IUPAC Traditional name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-methoxybenzamide
• Synonyms: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0281026
• LogD (pH = 7.4): 3.0281284
• Log P: 3.0281286
• Molar Refractivity: 123.8063 cm^3
• Polarizability: 46.65508 Å^3
• Polar Surface Area: 78.27 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: 1.92
• LOG S: -5.38
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8