2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}butan-1-one

• ChemBase ID: 357897
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N1CCC2(OCC2)CC1)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C20H27N3O2/c1-3-16(19(24)22-12-9-20(10-13-22)11-14-25-20)23-17-8-6-5-7-15(17)21-18(23)4-2/h5-8,16H,3-4,9-14H2,1-2H3
• InChIKey: NFZOFOCSVUGSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}butan-1-one
• IUPAC Traditional name: 2-(2-ethyl-1,3-benzodiazol-1-yl)-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}butan-1-one
• Synonyms: 2-ethyl-1-[1-(1-oxa-7-azaspiro[3.5]non-7-ylcarbonyl)propyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7497277
• LogD (pH = 7.4): 2.2752051
• Log P: 2.2898498
• Molar Refractivity: 96.9124 cm^3
• Polarizability: 38.949482 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -4.34
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4