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

• ChemBase ID: 558791
• Molecular Formular: C18H21ClN4O3S
• Molecular Mass: 408.90234
• Monoisotopic Mass: 408.10228923
• SMILES: n1(c(nnc1CNC(=O)C1OCCC1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)C2CCCO2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C18H21ClN4O3S/c1-12(19)11-27-18-22-21-16(10-20-17(24)15-4-3-9-26-15)23(18)13-5-7-14(25-2)8-6-13/h5-8,15H,1,3-4,9-11H2,2H3,(H,20,24)
• InChIKey: BDBXIXBTDOZZDD-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)oxolane-2-carboxamide
• IUPAC Traditional name: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)oxolane-2-carboxamide
• Synonyms: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.952724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1004817
• LogD (pH = 7.4): 2.1004848
• Log P: 2.1004958
• Molar Refractivity: 117.984 cm^3
• Polarizability: 41.49101 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: 1.86
• LOG S: -4.33
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7