2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 552075
• Molecular Formular: C16H15N7O3S
• Molecular Mass: 385.4004
• Monoisotopic Mass: 385.09570838
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C16H15N7O3S/c1-8(15-20-22-23-21-15)17-16(24)12-6-26-14(19-12)7-25-10-3-4-13-11(5-10)18-9(2)27-13/h3-6,8H,7H2,1-2H3,(H,17,24)(H,20,21,22,23)
• InChIKey: FPVGRYNIRWAXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(1H-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0624347
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.3395458
• LogD (pH = 7.4): -0.7033986
• Log P: 0.5758408
• Molar Refractivity: 96.9788 cm^3
• Polarizability: 36.774998 Å^3
• Polar Surface Area: 131.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.39
• LOG S: -2.98
• Polar Surface Area: 131.71 Å^2
• Rotatable Bonds: 6