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

• ChemBase ID: 355037
• Molecular Formular: C27H26N6O2
• Molecular Mass: 466.53434
• Monoisotopic Mass: 466.2117241
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCCc3c[nH]c4c3cccc4)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N6O2/c1-18(34)32-25-15-20(27(35)29-12-9-19-16-30-23-8-3-2-7-22(19)23)14-24-26(25)33(17-31-24)13-10-21-6-4-5-11-28-21/h2-8,11,14-17,30H,9-10,12-13H2,1H3,(H,29,35)(H,32,34)
• InChIKey: QUJOVVCKWHZYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443774
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4050071
• LogD (pH = 7.4): 2.7269921
• Log P: 2.7323885
• Molar Refractivity: 135.7903 cm^3
• Polarizability: 53.08181 Å^3
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.19
• LOG S: -6.82
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 8