3-(1H-1,3-benzodiazol-2-yl)-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase ID: 544081
• Molecular Formular: C19H18ClN5O
• Molecular Mass: 367.83212
• Monoisotopic Mass: 367.1199879
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(CCc1nc2c([nH]1)cccc2)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C19H18ClN5O/c20-12-5-6-15-16(11-12)25-18(24-15)9-10-21-19(26)8-7-17-22-13-3-1-2-4-14(13)23-17/h1-6,11H,7-10H2,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: NJHDBFIGBFZDEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459153
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.163275
• LogD (pH = 7.4): 2.542775
• Log P: 2.5491202
• Molar Refractivity: 99.3757 cm^3
• Polarizability: 40.840336 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.62
• LOG S: -5.23
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 6