N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 547741
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1noc(c1)COc1ccccc1SC)C
• InChI: InChI=1S/C20H24N4O3S/c1-4-7-14-10-15(22-21-14)12-24(2)20(25)17-11-16(27-23-17)13-26-18-8-5-6-9-19(18)28-3/h5-6,8-11H,4,7,12-13H2,1-3H3,(H,21,22)
• InChIKey: VDJTXWBTZWUHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-5-{[2-(methylthio)phenoxy]methyl}-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4132943
• LogD (pH = 7.4): 3.4134336
• Log P: 3.4134355
• Molar Refractivity: 111.7645 cm^3
• Polarizability: 41.703835 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -5.76
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6