7-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 339391
• Molecular Formular: C27H24N6O2S
• Molecular Mass: 496.58346
• Monoisotopic Mass: 496.16814504
• SMILES: n1c(scc1CNC(=O)c1cc2ncn(c2c(NC(=O)C)c1)CCc1ncccc1)c1ccccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C27H24N6O2S/c1-18(34)31-24-14-20(13-23-25(24)33(17-30-23)12-10-21-9-5-6-11-28-21)26(35)29-15-22-16-36-27(32-22)19-7-3-2-4-8-19/h2-9,11,13-14,16-17H,10,12,15H2,1H3,(H,29,35)(H,31,34)
• InChIKey: HWBYWSQEAODAIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 7-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-(acetylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.439858
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.783277
• LogD (pH = 7.4): 3.104615
• Log P: 3.1100001
• Molar Refractivity: 149.7366 cm^3
• Polarizability: 54.06513 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.51
• LOG S: -7.11
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8