2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 532467
• Molecular Formular: C21H19N3OS
• Molecular Mass: 361.46006
• Monoisotopic Mass: 361.12488324
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3OS/c25-21(19-14-26-20(24-19)12-15-6-2-1-3-7-15)22-11-10-16-13-23-18-9-5-4-8-17(16)18/h1-9,13-14,23H,10-12H2,(H,22,25)
• InChIKey: JNUHTEFWBXMJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.539541
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1615047
• LogD (pH = 7.4): 4.161506
• Log P: 4.161506
• Molar Refractivity: 104.4862 cm^3
• Polarizability: 40.79051 Å^3
• Polar Surface Area: 57.78 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: 3.39
• LOG S: -4.73
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6