2-(5-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase ID: 818361
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2c(ccs2)C)CCC1
• Canonical SMILES: Cc1ccsc1CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H18N4OS/c1-12-7-10-23-15(12)11-21-9-4-6-14(21)17-19-16(20-22-17)13-5-2-3-8-18-13/h2-3,5,7-8,10,14H,4,6,9,11H2,1H3
• InChIKey: LVOJFDRTLOVGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC Traditional name: 2-(5-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• Synonyms: 2-(5-{1-[(3-methyl-2-thienyl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.642223
• LogD (pH = 7.4): 3.4125156
• Log P: 4.087219
• Molar Refractivity: 101.256 cm^3
• Polarizability: 34.836765 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.72
• LOG S: -2.9
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4