5-{10,10-dichlorotricyclo[7.1.0.04,6]decan-5-yl}-3-(2-methylpropyl)-1,2,4-oxadiazole

• ChemBase ID: 838561
• Molecular Formular: C16H22Cl2N2O
• Molecular Mass: 329.26468
• Monoisotopic Mass: 328.11091869
• SMILES: C1(C2C1CCC1C(c3nc(no3)CC(C)C)C1CC2)(Cl)Cl
• Canonical SMILES: CC(Cc1noc(n1)C1C2C1CCC1C(CC2)C1(Cl)Cl)C
• InChI: InChI=1S/C16H22Cl2N2O/c1-8(2)7-13-19-15(21-20-13)14-9-3-5-11-12(16(11,17)18)6-4-10(9)14/h8-12,14H,3-7H2,1-2H3
• InChIKey: ZPCACDIAPIQQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{10,10-dichlorotricyclo[7.1.0.0^4,^6]decan-5-yl}-3-(2-methylpropyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{10,10-dichlorotricyclo[7.1.0.0^4,^6]decan-5-yl}-3-(2-methylpropyl)-1,2,4-oxadiazole
• Synonyms: 5-(10,10-dichlorotricyclo[7.1.0.0~4,6~]dec-5-yl)-3-isobutyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9369974
• LogD (pH = 7.4): 4.9369974
• Log P: 4.9369974
• Molar Refractivity: 85.4763 cm^3
• Polarizability: 32.597656 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.5
• LOG S: -5.45
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3