ethyl N-[4-({[(2R)-2-(1H-imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate

• ChemBase ID: 127280
• Molecular Formular: C24H27N3O5S
• Molecular Mass: 469.55328
• Monoisotopic Mass: 469.16714198
• SMILES: O=C(OCC)Nc1ccc(SCC2O[C@](OC2)(c2ccc(OC)cc2)Cn2ccnc2)cc1
• Canonical SMILES: CCOC(=O)Nc1ccc(cc1)SCC1CO[C@](O1)(Cn1cncc1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H27N3O5S/c1-3-30-23(28)26-19-6-10-22(11-7-19)33-15-21-14-31-24(32-21,16-27-13-12-25-17-27)18-4-8-20(29-2)9-5-18/h4-13,17,21H,3,14-16H2,1-2H3,(H,26,28)/t21?,24-/m0/s1
• InChIKey: KLEPCGBEXOCIGS-FHZUCYEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[4-({[(2R)-2-(1H-imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate
• IUPAC Traditional name: erbuzole
• Synonyms: Erbuzole

Database IDs

• CAS Number: 124784-31-2
• PubChem SID: 162221601
• PubChem CID: 71347; 9934372
• Chemspider ID: 64448
• Wikipedia Title: Erbuzole

CALCULATED PROPERTIES

• Acid pKa: 13.055608
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8562632
• LogD (pH = 7.4): 4.3208685
• Log P: 4.383792
• Molar Refractivity: 127.905 cm^3
• Polarizability: 49.098232 Å^3
• Polar Surface Area: 83.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true