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

• ChemBase ID: 537403
• Molecular Formular: C22H29ClN4O3S
• Molecular Mass: 465.00866
• Monoisotopic Mass: 464.16488949
• SMILES: n1(c(nnc1CCNC(=O)C1CC(OCC1)(C)C)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)C2CCOC(C2)(C)C)nnc1SCC(=C)Cl
• InChI: InChI=1S/C22H29ClN4O3S/c1-15(23)14-31-21-26-25-19(27(21)17-5-7-18(29-4)8-6-17)9-11-24-20(28)16-10-12-30-22(2,3)13-16/h5-8,16H,1,9-14H2,2-4H3,(H,24,28)
• InChIKey: WOABUSZCZRTTBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.818131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0120075
• LogD (pH = 7.4): 3.0120335
• Log P: 3.0120337
• Molar Refractivity: 136.7514 cm^3
• Polarizability: 48.835243 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: 1.89
• LOG S: -6.14
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8