3-(dimethylamino)propyl 2-propanoyl-10H-phenothiazine-10-carboxylate

• ChemBase ID: 176956
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: c1ccc2c(c1)Sc1c(N2C(=O)OCCCN(C)C)cc(cc1)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc2c(c1)N(C(=O)OCCCN(C)C)c1c(S2)cccc1
• InChI: InChI=1S/C21H24N2O3S/c1-4-18(24)15-10-11-20-17(14-15)23(16-8-5-6-9-19(16)27-20)21(25)26-13-7-12-22(2)3/h5-6,8-11,14H,4,7,12-13H2,1-3H3
• InChIKey: FHQVEAIDOFNZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)propyl 2-propanoyl-10H-phenothiazine-10-carboxylate
• IUPAC Traditional name: 3-(dimethylamino)propyl 2-propanoylphenothiazine-10-carboxylate
• Synonyms: 3-(1-Oxopropyl)-10H-phenothiazine-10-carboxylic Acid 3-(Dimethylamino)propyl Ester; 2-Propionyl Phenothiazine N-Carboxylic Acid 3-(Dimethylamino)propyl Ester

Database IDs

• CAS Number: 1195865-71-4
• PubChem SID: 164232866
• PubChem CID: 71751791

CALCULATED PROPERTIES

• Acid pKa: 16.51431
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.53364444
• LogD (pH = 7.4): 1.8594922
• Log P: 3.9045632
• Molar Refractivity: 109.9784 cm^3
• Polarizability: 42.25244 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true