benzyl[(4-ethynylphenyl)methyl](1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 552487
• Molecular Formular: C20H18N2S
• Molecular Mass: 318.43532
• Monoisotopic Mass: 318.11906959
• SMILES: n1c(scc1)CN(Cc1ccc(C#C)cc1)Cc1ccccc1
• Canonical SMILES: C#Cc1ccc(cc1)CN(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C20H18N2S/c1-2-17-8-10-19(11-9-17)15-22(16-20-21-12-13-23-20)14-18-6-4-3-5-7-18/h1,3-13H,14-16H2
• InChIKey: TWDXUBKOTLHRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(4-ethynylphenyl)methyl](1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: benzyl[(4-ethynylphenyl)methyl](1,3-thiazol-2-ylmethyl)amine
• Synonyms: N-benzyl-1-(4-ethynylphenyl)-N-(1,3-thiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.009109
• LogD (pH = 7.4): 4.165083
• Log P: 4.246383
• Molar Refractivity: 93.5336 cm^3
• Polarizability: 36.943935 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.03
• LOG S: -3.95
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 7