2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase ID: 675631
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: n1c(noc1CNC(=O)CC1c2c(CC1)cccc2)Cc1sccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C19H19N3O2S/c23-18(10-14-8-7-13-4-1-2-6-16(13)14)20-12-19-21-17(22-24-19)11-15-5-3-9-25-15/h1-6,9,14H,7-8,10-12H2,(H,20,23)
• InChIKey: SBHBENHIYYCJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.6827345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.762368
• LogD (pH = 7.4): 3.7623658
• Log P: 3.762368
• Molar Refractivity: 97.265 cm^3
• Polarizability: 36.506668 Å^3
• Polar Surface Area: 68.02 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.16
• Polar Surface Area: 68.02 Å^2