[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine

• ChemBase ID: 389988
• Molecular Formular: C19H17ClN4S
• Molecular Mass: 368.88308
• Monoisotopic Mass: 368.08624524
• SMILES: c1(ncc(s1)CNCc1nc2c([nH]1)cc(cc2)Cl)c1c(C)cccc1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CNCc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C19H17ClN4S/c1-12-4-2-3-5-15(12)19-22-10-14(25-19)9-21-11-18-23-16-7-6-13(20)8-17(16)24-18/h2-8,10,21H,9,11H2,1H3,(H,23,24)
• InChIKey: ZNQPPSRNGYKWCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC Traditional name: [(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• Synonyms: 1-(6-chloro-1H-benzimidazol-2-yl)-N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1083465
• LogD (pH = 7.4): 4.4212866
• Log P: 4.5489607
• Molar Refractivity: 112.0962 cm^3
• Polarizability: 41.135834 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.52
• LOG S: -3.88
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5