2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 427254
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1c([nH]c2c1cc(C(=O)NCC1CN(Cc3c(C)cccc3)CC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C22H26N4O/c1-15-5-3-4-6-19(15)14-26-10-9-17(13-26)12-23-22(27)18-7-8-20-21(11-18)25-16(2)24-20/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: QLNOLOSNXNQFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-methyl-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.214485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8289537
• LogD (pH = 7.4): 0.8775627
• Log P: 2.7791746
• Molar Refractivity: 108.6074 cm^3
• Polarizability: 42.47667 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -4.01
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5