2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

• ChemBase ID: 496324
• Molecular Formular: C16H19ClN6O2
• Molecular Mass: 362.81406
• Monoisotopic Mass: 362.12580156
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C16H19ClN6O2/c1-25-7-6-23-10-19-22-15(23)4-5-18-16(24)9-14-20-12-3-2-11(17)8-13(12)21-14/h2-3,8,10H,4-7,9H2,1H3,(H,18,24)(H,20,21)
• InChIKey: LXRAPDFYRSOSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}acetamide
• Synonyms: 2-(5-chloro-1H-benzimidazol-2-yl)-N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.524122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31912616
• LogD (pH = 7.4): 0.42614993
• Log P: 0.42800647
• Molar Refractivity: 95.0272 cm^3
• Polarizability: 36.78678 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.32
• LOG S: -3.43
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 8