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

• ChemBase ID: 623076
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCCCC(C)(C)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCCCC(C)(C)C
• InChI: InChI=1S/C20H25N3O3S/c1-13-22-15-10-14(6-7-17(15)27-13)25-12-18-23-16(11-26-18)19(24)21-9-5-8-20(2,3)4/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,21,24)
• InChIKey: NRLOQZCMTJKNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6309278
• LogD (pH = 7.4): 3.6340508
• Log P: 3.6340969
• Molar Refractivity: 103.783 cm^3
• Polarizability: 41.20363 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -4.65
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8