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

• ChemBase ID: 726891
• Molecular Formular: C21H27ClN4O3S
• Molecular Mass: 450.98208
• Monoisotopic Mass: 450.14923942
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)C2CCOC(C2)(C)C)nnc1SCC(=C)Cl
• InChI: InChI=1S/C21H27ClN4O3S/c1-14(22)13-30-20-25-24-18(26(20)16-5-7-17(28-4)8-6-16)12-23-19(27)15-9-10-29-21(2,3)11-15/h5-8,15H,1,9-13H2,2-4H3,(H,23,27)
• InChIKey: HILOKCXTFJQUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)-2,2-dimethyloxane-4-carboxamide
• Synonyms: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.747296
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.775007
• LogD (pH = 7.4): 2.7750192
• Log P: 2.775021
• Molar Refractivity: 132.052 cm^3
• Polarizability: 46.997295 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -5.73
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7