2-(hydroxymethyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 755493
• Molecular Formular: C19H16N4O2S
• Molecular Mass: 364.42094
• Monoisotopic Mass: 364.09939677
• SMILES: n1c([nH]c2c1cc(C(=O)NCc1nc(cs1)c1ccccc1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N4O2S/c24-10-17-21-14-7-6-13(8-15(14)22-17)19(25)20-9-18-23-16(11-26-18)12-4-2-1-3-5-12/h1-8,11,24H,9-10H2,(H,20,25)(H,21,22)
• InChIKey: VPFKSZZURNOFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-(hydroxymethyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-(hydroxymethyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7015705
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1172945
• LogD (pH = 7.4): 2.1288035
• Log P: 2.1291451
• Molar Refractivity: 98.9987 cm^3
• Polarizability: 40.09514 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.09
• LOG S: -3.63
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5