N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-4-methoxybenzamide

• ChemBase ID: 193532
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)c1ccc(cc1)OC)CCSC
• Canonical SMILES: CSCCC(c1nc2c([nH]1)cccc2)NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H21N3O2S/c1-24-14-9-7-13(8-10-14)19(23)22-17(11-12-25-2)18-20-15-5-3-4-6-16(15)21-18/h3-10,17H,11-12H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: CHNMVDSSSFRLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-4-methoxybenzamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-4-methoxybenzamide

Database IDs

• PubChem SID: 164249442
• PubChem CID: 3788766

CALCULATED PROPERTIES

• Acid pKa: 11.395053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0859191
• LogD (pH = 7.4): 3.1923842
• Log P: 3.1939812
• Molar Refractivity: 100.929 cm^3
• Polarizability: 40.017353 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds