5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 523795
• Molecular Formular: C14H23N3OS2
• Molecular Mass: 313.48192
• Monoisotopic Mass: 313.12825437
• SMILES: n1c(onc1C(C)C)C1N(C2CSCCSC2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1C1CSCCSC1)C
• InChI: InChI=1S/C14H23N3OS2/c1-10(2)13-15-14(18-16-13)12-4-3-5-17(12)11-8-19-6-7-20-9-11/h10-12H,3-9H2,1-2H3
• InChIKey: ZCHQBNKDWLJISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 5-[1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]-3-isopropyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.000203
• LogD (pH = 7.4): 2.6418087
• Log P: 2.9967625
• Molar Refractivity: 88.0153 cm^3
• Polarizability: 33.65316 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -2.32
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3