N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

• ChemBase ID: 833944
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: n1c(noc1CNC(=O)C(Oc1cc2c(cc1)CCCC2)CC)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C(Oc1ccc2c(c1)CCCC2)CC
• InChI: InChI=1S/C19H25N3O3S/c1-3-16(19(23)20-11-18-21-17(12-26-2)22-25-18)24-15-9-8-13-6-4-5-7-14(13)10-15/h8-10,16H,3-7,11-12H2,1-2H3,(H,20,23)
• InChIKey: JSTFVDJYFDOKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• IUPAC Traditional name: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• Synonyms: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.175684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9087203
• LogD (pH = 7.4): 3.9087136
• Log P: 3.9087203
• Molar Refractivity: 103.4851 cm^3
• Polarizability: 39.36903 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -4.65
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8