N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 322459
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(Cc2sc(C#CC(O)(C)C)cc2)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H27N3O3S/c1-15-11-19(23-27-15)20(25)22-12-16-5-4-10-24(13-16)14-18-7-6-17(28-18)8-9-21(2,3)26/h6-7,11,16,26H,4-5,10,12-14H2,1-3H3,(H,22,25)
• InChIKey: XCLVYCDEDFWXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-piperidinyl)methyl]-5-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.405365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0480812
• LogD (pH = 7.4): 1.7214694
• Log P: 2.6999226
• Molar Refractivity: 109.2145 cm^3
• Polarizability: 41.614857 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.78
• LOG S: -5.61
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 7