[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl][1-(ethylsulfanyl)propan-2-yl]amine

• ChemBase ID: 845725
• Molecular Formular: C13H18ClN3S
• Molecular Mass: 283.82012
• Monoisotopic Mass: 283.09099627
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC(CSCC)C
• Canonical SMILES: CCSCC(NCc1nc2c([nH]1)cc(cc2)Cl)C
• InChI: InChI=1S/C13H18ClN3S/c1-3-18-8-9(2)15-7-13-16-11-5-4-10(14)6-12(11)17-13/h4-6,9,15H,3,7-8H2,1-2H3,(H,16,17)
• InChIKey: COPVYBARKKXJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-chloro-1H-1,3-benzodiazol-2-yl)methyl][1-(ethylsulfanyl)propan-2-yl]amine
• IUPAC Traditional name: [(5-chloro-3H-1,3-benzodiazol-2-yl)methyl][1-(ethylsulfanyl)propan-2-yl]amine
• Synonyms: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-(ethylthio)propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.511151
• LogD (pH = 7.4): 2.2429757
• Log P: 2.9570382
• Molar Refractivity: 78.6908 cm^3
• Polarizability: 32.153416 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.35
• LOG S: -3.13
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 6