N-cyclohexyl-1-(2-hydroxyethyl)-N-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 753410
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C22H26N4O2/c27-13-12-25-16-24-20-14-17(9-10-21(20)25)22(28)26(19-7-2-1-3-8-19)15-18-6-4-5-11-23-18/h4-6,9-11,14,16,19,27H,1-3,7-8,12-13,15H2
• InChIKey: DNLFXZSYAABIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-1-(2-hydroxyethyl)-N-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-cyclohexyl-1-(2-hydroxyethyl)-N-(pyridin-2-ylmethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-cyclohexyl-1-(2-hydroxyethyl)-N-(pyridin-2-ylmethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.397254
• LogD (pH = 7.4): 2.4775057
• Log P: 2.4786136
• Molar Refractivity: 107.977 cm^3
• Polarizability: 42.557503 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -2.01
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6