8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

• ChemBase ID: 126627
• Molecular Formular: C22H25ClN2O4S
• Molecular Mass: 448.9629
• Monoisotopic Mass: 448.12235597
• SMILES: CC(=O)OC1C(Sc2c(ccc(c2)Cl)N(C1=O)CCN(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1Sc2cc(Cl)ccc2N(C(=O)C1OC(=O)C)CCN(C)C
• InChI: InChI=1S/C22H25ClN2O4S/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3/h5-10,13,20-21H,11-12H2,1-4H3
• InChIKey: GYKFWCDBQAFCLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
• IUPAC Traditional name: clentiazem
• Synonyms: Clentiazem

Database IDs

• CAS Number: 111659-76-8
• PubChem SID: 162220957
• PubChem CID: 104928; 57026
• Chemspider ID: 51418
• Wikipedia Title: Clentiazem

CALCULATED PROPERTIES

• Acid pKa: 12.8607235
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7229251
• LogD (pH = 7.4): 2.4967508
• Log P: 3.3312964
• Molar Refractivity: 119.1711 cm^3
• Polarizability: 46.70133 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true