N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophen-2-yl)propanamide

• ChemBase ID: 573224
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: n1c(noc1CN(C(=O)CCc1sccc1)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCc1cccs1
• InChI: InChI=1S/C16H16N4O2S/c1-20(15(21)5-4-13-3-2-10-23-13)11-14-18-16(19-22-14)12-6-8-17-9-7-12/h2-3,6-10H,4-5,11H2,1H3
• InChIKey: WDQNZCNYLAZMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophen-2-yl)propanamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophen-2-yl)propanamide
• Synonyms: N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4635575
• LogD (pH = 7.4): 2.4640996
• Log P: 2.4641066
• Molar Refractivity: 98.436 cm^3
• Polarizability: 33.507057 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -3.39
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6