4-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)benzonitrile

• ChemBase ID: 699641
• Molecular Formular: C14H15N3S
• Molecular Mass: 257.354
• Monoisotopic Mass: 257.0986685
• SMILES: c1(nccs1)C(N(Cc1ccc(C#N)cc1)C)C
• Canonical SMILES: N#Cc1ccc(cc1)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C14H15N3S/c1-11(14-16-7-8-18-14)17(2)10-13-5-3-12(9-15)4-6-13/h3-8,11H,10H2,1-2H3
• InChIKey: CGUVNTTVXHHSHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)benzonitrile
• IUPAC Traditional name: 4-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)benzonitrile
• Synonyms: 4-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4327288
• LogD (pH = 7.4): 2.6887646
• Log P: 2.7959354
• Molar Refractivity: 73.9642 cm^3
• Polarizability: 28.41387 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -2.86
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 4