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

• ChemBase ID: 777651
• Molecular Formular: C21H23N5O3S
• Molecular Mass: 425.50402
• Monoisotopic Mass: 425.15216062
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)OCc1onc(c1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C21H23N5O3S/c1-12-17(13(2)24-23-12)7-8-26(4)21(27)19-10-16(29-25-19)11-28-15-5-6-20-18(9-15)22-14(3)30-20/h5-6,9-10H,7-8,11H2,1-4H3,(H,23,24)
• InChIKey: HWUNKTVVYMCOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186694
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.413374
• LogD (pH = 7.4): 2.419894
• Log P: 2.4199774
• Molar Refractivity: 115.2607 cm^3
• Polarizability: 43.790615 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.7
• LOG S: -5.55
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 7