N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine

• ChemBase ID: 589843
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: n1(nnc(n1)C)C12CC3(NCc4nc(no4)c4occc4)CC(C1)CC(C2)C3
• Canonical SMILES: Cc1nnn(n1)C12CC3CC(C1)CC(C2)(C3)NCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H23N7O2/c1-12-22-25-26(23-12)19-8-13-5-14(9-19)7-18(6-13,11-19)20-10-16-21-17(24-28-16)15-3-2-4-27-15/h2-4,13-14,20H,5-11H2,1H3
• InChIKey: FPGMDFKSBCKDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine
• IUPAC Traditional name: N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-amine
• Synonyms: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(5-methyl-2H-tetrazol-2-yl)adamantan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2840362
• LogD (pH = 7.4): 1.4677111
• Log P: 2.1869237
• Molar Refractivity: 123.8946 cm^3
• Polarizability: 38.586037 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.53
• LOG S: -2.28
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 5