2-benzyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 505697
• Molecular Formular: C21H19N3O2S
• Molecular Mass: 377.45946
• Monoisotopic Mass: 377.11979786
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H19N3O2S/c1-26-17-7-8-18-15(11-17)10-16(23-18)12-22-21(25)19-13-27-20(24-19)9-14-5-3-2-4-6-14/h2-8,10-11,13,23H,9,12H2,1H3,(H,22,25)
• InChIKey: VSZFDIQZBZCBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.570155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6351736
• LogD (pH = 7.4): 3.6351748
• Log P: 3.6351748
• Molar Refractivity: 106.0719 cm^3
• Polarizability: 41.45185 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -4.84
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6