2-(5-methyl-1,2-oxazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine

• ChemBase ID: 848577
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)sc2c(c1)CCCC2
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C18H22N2O2S/c1-12-10-14(19-22-12)15-7-4-5-9-20(15)18(21)17-11-13-6-2-3-8-16(13)23-17/h10-11,15H,2-9H2,1H3
• InChIKey: LAGXOMQIHMJPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1,2-oxazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 2-(5-methyl-1,2-oxazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine
• Synonyms: 2-(5-methyl-3-isoxazolyl)-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.201186
• LogD (pH = 7.4): 4.2011876
• Log P: 4.2011876
• Molar Refractivity: 91.8094 cm^3
• Polarizability: 34.149952 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.33
• LOG S: -4.45
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2