N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,4-dithiepan-6-amine

• ChemBase ID: 489285
• Molecular Formular: C13H23N3OS2
• Molecular Mass: 301.47122
• Monoisotopic Mass: 301.12825437
• SMILES: n1c(onc1CC(C)C)C(NC1CSCCSC1)C
• Canonical SMILES: CC(c1onc(n1)CC(C)C)NC1CSCCSC1
• InChI: InChI=1S/C13H23N3OS2/c1-9(2)6-12-15-13(17-16-12)10(3)14-11-7-18-4-5-19-8-11/h9-11,14H,4-8H2,1-3H3
• InChIKey: NWLKZRNFJWFBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,4-dithiepan-6-amine
• Synonyms: 1,4-dithiepan-6-yl[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4449155
• LogD (pH = 7.4): 2.6593206
• Log P: 2.7550259
• Molar Refractivity: 84.5033 cm^3
• Polarizability: 32.538704 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -2.35
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 5