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

• ChemBase ID: 513495
• Molecular Formular: C27H24N6O2S
• Molecular Mass: 496.58346
• Monoisotopic Mass: 496.16814504
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCc3c(ncs3)c3ccccc3)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C27H24N6O2S/c1-18(34)32-23-14-20(13-22-26(23)33(16-30-22)12-10-21-9-5-6-11-28-21)27(35)29-15-24-25(31-17-36-24)19-7-3-2-4-8-19/h2-9,11,13-14,16-17H,10,12,15H2,1H3,(H,29,35)(H,32,34)
• InChIKey: OUFUYDIEZTXPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.439408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8425462
• LogD (pH = 7.4): 3.1638877
• Log P: 3.1692731
• Molar Refractivity: 139.7055 cm^3
• Polarizability: 54.741997 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: 3.21
• LOG S: -7.72
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8