N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-methanesulfonylpyrrolidine-2-carboxamide

• ChemBase ID: 449183
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S(=O)(=O)(N1C(C(=O)NCc2nc3c([nH]2)ccc(c3C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C16H22N4O3S/c1-10-6-7-12-15(11(10)2)19-14(18-12)9-17-16(21)13-5-4-8-20(13)24(3,22)23/h6-7,13H,4-5,8-9H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: KHYDNWSPFLLZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-methanesulfonylpyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-methanesulfonylpyrrolidine-2-carboxamide
• Synonyms: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(methylsulfonyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.172786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08970158
• LogD (pH = 7.4): 0.52492976
• Log P: 0.53531367
• Molar Refractivity: 90.8826 cm^3
• Polarizability: 36.86183 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -2.63
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3