N-cyclopentyl-5-acetamido-1-ethyl-2-(2-fluorophenyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 323735
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: c1(n(c2c(C(=O)NC3CCCC3)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NC1CCCC1)c1ccccc1F
• InChI: InChI=1S/C23H25FN4O2/c1-3-28-21-18(23(30)26-15-8-4-5-9-15)12-16(25-14(2)29)13-20(21)27-22(28)17-10-6-7-11-19(17)24/h6-7,10-13,15H,3-5,8-9H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: AACKTTKTWCRJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-5-acetamido-1-ethyl-2-(2-fluorophenyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-cyclopentyl-6-acetamido-3-ethyl-2-(2-fluorophenyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(acetylamino)-N-cyclopentyl-1-ethyl-2-(2-fluorophenyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 3.6741889
• Molar Refractivity: 125.1831 cm^3
• Polarizability: 44.363888 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.559312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6649914
• LogD (pH = 7.4): 3.6740713

供应商提供(Chembridge)

• Log P: 4.74
• LOG S: -6.59
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2