N-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 862104
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(NC(=O)C)CC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C18H23N3O2S/c1-12-17(11-21-9-8-15(10-21)19-13(2)22)20-18(23-12)14-4-6-16(24-3)7-5-14/h4-7,15H,8-11H2,1-3H3,(H,19,22)
• InChIKey: WODYTQNJGZUDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.267059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.118725136
• LogD (pH = 7.4): 1.5712279
• Log P: 1.7606193
• Molar Refractivity: 107.7583 cm^3
• Polarizability: 38.12517 Å^3
• Polar Surface Area: 58.37 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: 2.09
• LOG S: -3.5
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5