2-(4-methyl-1H-1,3-benzodiazol-2-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 536023
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)Nc2cc3c(C(=O)CC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2C)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C22H22N4O2/c1-13-4-2-5-17-20(13)25-21(24-17)18-6-3-11-26(18)22(28)23-15-8-9-16-14(12-15)7-10-19(16)27/h2,4-5,8-9,12,18H,3,6-7,10-11H2,1H3,(H,23,28)(H,24,25)
• InChIKey: FOSUGCCXAAPPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-1,3-benzodiazol-2-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(4-methyl-1H-1,3-benzodiazol-2-yl)-N-(1-oxo-2,3-dihydroinden-5-yl)pyrrolidine-1-carboxamide
• Synonyms: 2-(4-methyl-1H-benzimidazol-2-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.84627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2028008
• LogD (pH = 7.4): 3.3998666
• Log P: 3.4031458
• Molar Refractivity: 108.2364 cm^3
• Polarizability: 41.656265 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.47
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2