N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 818754
• Molecular Formular: C28H28N6O3S
• Molecular Mass: 528.62532
• Monoisotopic Mass: 528.19435979
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)NCC2)ccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2cccc(c2)N2CCNC2=O)nnc1SCCc1ccccc1
• InChI: InChI=1S/C28H28N6O3S/c1-37-24-12-6-11-23(18-24)34-25(31-32-28(34)38-16-13-20-7-3-2-4-8-20)19-30-26(35)21-9-5-10-22(17-21)33-15-14-29-27(33)36/h2-12,17-18H,13-16,19H2,1H3,(H,29,36)(H,30,35)
• InChIKey: OYOLRPNBULOBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.409603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.532434
• LogD (pH = 7.4): 3.5324485
• Log P: 3.5324488
• Molar Refractivity: 159.8328 cm^3
• Polarizability: 56.718307 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.86
• LOG S: -8.32
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 9