1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-4-carboxamide

• ChemBase ID: 568395
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C18H23N3O2S/c1-12-16(11-21-9-7-13(8-10-21)17(19)22)20-18(23-12)14-3-5-15(24-2)6-4-14/h3-6,13H,7-11H2,1-2H3,(H2,19,22)
• InChIKey: GAONSZWOHNFQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-4-carboxamide
• Synonyms: 1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.030535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23641454
• LogD (pH = 7.4): 1.4981027
• Log P: 2.0567226
• Molar Refractivity: 108.0022 cm^3
• Polarizability: 38.12517 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.63
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 5