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

• ChemBase ID: 680870
• Molecular Formular: C21H23N5O3S
• Molecular Mass: 425.50402
• Monoisotopic Mass: 425.15216062
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)OCc1onc(c1)C(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C21H23N5O3S/c1-13-9-14(2)26(24-13)8-4-7-22-21(27)19-11-17(29-25-19)12-28-16-5-6-20-18(10-16)23-15(3)30-20/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,22,27)
• InChIKey: LEPGBKHESKDNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1622536
• LogD (pH = 7.4): 2.1684382
• Log P: 2.1685238
• Molar Refractivity: 125.1668 cm^3
• Polarizability: 43.79198 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.77
• LOG S: -6.95
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8