2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 723182
• Molecular Formular: C17H15N5O2S
• Molecular Mass: 353.3983
• Monoisotopic Mass: 353.09464575
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C17H15N5O2S/c1-11-20-12(9-25-11)6-18-17(23)14-8-24-16(21-14)7-22-10-19-13-4-2-3-5-15(13)22/h2-5,8-10H,6-7H2,1H3,(H,18,23)
• InChIKey: RSJVFABWFMWFTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-ylmethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-(1H-benzimidazol-1-ylmethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.19551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9920686
• LogD (pH = 7.4): 1.2651814
• Log P: 1.2706802
• Molar Refractivity: 91.8568 cm^3
• Polarizability: 35.81658 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.44
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5