5-methyl-N-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 439274
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: c1(C(=O)N2CC(CNC(=O)c3noc(c3)C)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C20H25N3O3S/c1-13-9-17(22-26-13)19(24)21-10-14-5-4-8-23(11-14)20(25)16-12-27-18-7-3-2-6-15(16)18/h9,12,14H,2-8,10-11H2,1H3,(H,21,24)
• InChIKey: NMYUDSRIUGTKAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-methyl-N-{[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)piperidin-3-yl]methyl}isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.430818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.972687
• LogD (pH = 7.4): 2.9726837
• Log P: 2.9726872
• Molar Refractivity: 105.8909 cm^3
• Polarizability: 38.88095 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.67
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4