N-(cyclohexylmethyl)-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 835033
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCC3CCCCC3)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C24H29N5O2/c1-17(30)28-22-14-19(24(31)26-15-18-7-3-2-4-8-18)13-21-23(22)29(16-27-21)12-10-20-9-5-6-11-25-20/h5-6,9,11,13-14,16,18H,2-4,7-8,10,12,15H2,1H3,(H,26,31)(H,28,30)
• InChIKey: BNEVSVZGQPMGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohexylmethyl)-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-(cyclohexylmethyl)-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-(acetylamino)-N-(cyclohexylmethyl)-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4073882
• LogD (pH = 7.4): 2.729379
• Log P: 2.7347753
• Molar Refractivity: 121.0812 cm^3
• Polarizability: 46.744476 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.75
• LOG S: -6.05
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7