5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine

• ChemBase ID: 614860
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NC2CCSC2)cc1
• Canonical SMILES: C1SCC(C1)Nc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H18N4OS/c1-2-4-13(5-3-1)10-17-21-18(23-22-17)14-6-7-16(19-11-14)20-15-8-9-24-12-15/h1-7,11,15H,8-10,12H2,(H,19,20)
• InChIKey: VFFQXYHEGBBLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine
• IUPAC Traditional name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine
• Synonyms: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(tetrahydro-3-thienyl)-2-pyridinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -5.61

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.722033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.588943
• LogD (pH = 7.4): 3.7019167
• Log P: 3.703576
• Molar Refractivity: 109.2141 cm^3
• Polarizability: 37.009132 Å^3
• Polar Surface Area: 63.84 Å^2