1-[4-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenyl]ethan-1-one

• ChemBase ID: 429733
• Molecular Formular: C18H18ClN3O
• Molecular Mass: 327.80802
• Monoisotopic Mass: 327.11383989
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(Cc1ccc(C(=O)C)cc1)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)cc(cc2)Cl)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H18ClN3O/c1-12(23)14-5-3-13(4-6-14)10-22(2)11-18-20-16-8-7-15(19)9-17(16)21-18/h3-9H,10-11H2,1-2H3,(H,20,21)
• InChIKey: HHNGVEJVPSZODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)phenyl]ethanone
• Synonyms: 1-(4-{[[(5-chloro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3333983
• LogD (pH = 7.4): 3.1298177
• Log P: 3.1602325
• Molar Refractivity: 92.6584 cm^3
• Polarizability: 36.895252 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -3.48
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5