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

• ChemBase ID: 760165
• Molecular Formular: C22H33N5O3S
• Molecular Mass: 447.59412
• Monoisotopic Mass: 447.23041094
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)C2CCOC(C2)(C)C)nnc1SCCN(C)C
• InChI: InChI=1S/C22H33N5O3S/c1-22(2)14-16(9-11-30-22)20(28)23-15-19-24-25-21(31-12-10-26(3)4)27(19)17-7-6-8-18(13-17)29-5/h6-8,13,16H,9-12,14-15H2,1-5H3,(H,23,28)
• InChIKey: WSIWNHZUZFLPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.377941
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.97039413
• LogD (pH = 7.4): 0.7940706
• Log P: 1.8256526
• Molar Refractivity: 136.1922 cm^3
• Polarizability: 48.76389 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.6
• LOG S: -3.88
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7