1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one

• ChemBase ID: 817482
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(C2N(C(=O)CC3c4c(CCc5c3cccc5)cccc4)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C24H25N3O2/c1-16-24(26-29-25-16)22-11-6-14-27(22)23(28)15-21-19-9-4-2-7-17(19)12-13-18-8-3-5-10-20(18)21/h2-5,7-10,21-22H,6,11-15H2,1H3
• InChIKey: ITYFXTGSRUFYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethanone
• Synonyms: 3-[1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylacetyl)-2-pyrrolidinyl]-4-methyl-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8238263
• LogD (pH = 7.4): 3.8238266
• Log P: 3.8238266
• Molar Refractivity: 112.8448 cm^3
• Polarizability: 42.553333 Å^3
• Polar Surface Area: 59.23 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: 3.45
• LOG S: -5.19
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3