N-methyl-2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase ID: 835637
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: n1c(noc1C(C)C)CN(C(=O)CSc1cn(c2c1cccc2)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H22N4O2S/c1-12(2)18-19-16(20-24-18)10-22(4)17(23)11-25-15-9-21(3)14-8-6-5-7-13(14)15/h5-9,12H,10-11H2,1-4H3
• InChIKey: RWRPNHKNVAOZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• Synonyms: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-[(1-methyl-1H-indol-3-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.798761
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2551184
• LogD (pH = 7.4): 3.2551184
• Log P: 3.2551184
• Molar Refractivity: 101.0294 cm^3
• Polarizability: 39.060585 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -3.97
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6