1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-diazepane

• ChemBase ID: 321561
• Molecular Formular: C14H15ClF3N5O
• Molecular Mass: 361.7500096
• Monoisotopic Mass: 361.09172247
• SMILES: c1(oc(nn1)C)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CCC1
• Canonical SMILES: Cc1nnc(o1)N1CCCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H15ClF3N5O/c1-9-20-21-13(24-9)23-4-2-3-22(5-6-23)12-11(15)7-10(8-19-12)14(16,17)18/h7-8H,2-6H2,1H3
• InChIKey: BXKFBLYPGNCDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-diazepane
• Synonyms: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5224214
• LogD (pH = 7.4): 2.526865
• Log P: 2.526922
• Molar Refractivity: 85.6753 cm^3
• Polarizability: 29.948566 Å^3
• Polar Surface Area: 58.29 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: 3.1
• LOG S: -4.86
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3