N-benzyl-2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 749242
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)NCc2ccccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-14-9-10-16-17(12-14)23-19(22-16)18-8-5-11-24(18)20(25)21-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: HASMECBJCZYCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-benzyl-2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.602502
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.084764
• LogD (pH = 7.4): 3.244209
• Log P: 3.2467403
• Molar Refractivity: 97.6229 cm^3
• Polarizability: 38.682457 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: 3.01
• LOG S: -4.21
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3