2-(1-methyl-1H-1,3-benzodiazol-2-yl)-N-[2-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 545986
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)Nc2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H22N4OS/c1-23-16-10-5-3-8-14(16)21-19(23)17-11-7-13-24(17)20(25)22-15-9-4-6-12-18(15)26-2/h3-6,8-10,12,17H,7,11,13H2,1-2H3,(H,22,25)
• InChIKey: VCUKFUXZZHNCJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-N-[2-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(1-methyl-1,3-benzodiazol-2-yl)-N-[2-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 2-(1-methyl-1H-benzimidazol-2-yl)-N-[2-(methylthio)phenyl]-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.402092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7986202
• LogD (pH = 7.4): 3.8771951
• Log P: 3.8783076
• Molar Refractivity: 107.1831 cm^3
• Polarizability: 41.709576 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.95
• LOG S: -4.39
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3