3-methoxy-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 455519
• Molecular Formular: C11H13N3O3S
• Molecular Mass: 267.30422
• Monoisotopic Mass: 267.06776229
• SMILES: n1c(onc1CSC)Cn1c(=O)c(ccc1)OC
• Canonical SMILES: CSCc1noc(n1)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C11H13N3O3S/c1-16-8-4-3-5-14(11(8)15)6-10-12-9(7-18-2)13-17-10/h3-5H,6-7H2,1-2H3
• InChIKey: PUJFJNJLBONRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyridin-2-one
• Synonyms: 3-methoxy-1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0699123
• LogD (pH = 7.4): 1.0699123
• Log P: 1.0699123
• Molar Refractivity: 71.3209 cm^3
• Polarizability: 25.843695 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.32
• LOG S: -2.73
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5