2-(2-methylphenyl)-N-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 786964
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: C(=O)(N1C(c2c(C)cccc2)CCC1)Nc1cc2nc([nH]c2cc1)C(C)C
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)Nc1ccc2c(c1)nc([nH]2)C(C)C
• InChI: InChI=1S/C22H26N4O/c1-14(2)21-24-18-11-10-16(13-19(18)25-21)23-22(27)26-12-6-9-20(26)17-8-5-4-7-15(17)3/h4-5,7-8,10-11,13-14,20H,6,9,12H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: MCKHHMMQEGAFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-N-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2-isopropyl-1H-1,3-benzodiazol-5-yl)-2-(2-methylphenyl)pyrrolidine-1-carboxamide
• Synonyms: N-(2-isopropyl-1H-benzimidazol-5-yl)-2-(2-methylphenyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.300117
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.09678
• LogD (pH = 7.4): 4.6639957
• Log P: 4.681067
• Molar Refractivity: 108.8087 cm^3
• Polarizability: 42.28114 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.61
• LOG S: -4.93
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3