5-[(2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

• ChemBase ID: 752261
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(nc(no1)CCOC)[C@H]1N(C(=O)c2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H21N3O5/c1-23-8-6-16-19-17(26-20-16)13-3-2-7-21(13)18(22)12-4-5-14-15(11-12)25-10-9-24-14/h4-5,11,13H,2-3,6-10H2,1H3/t13-/m0/s1
• InChIKey: AMEYFHRWFQMRNF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[(2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• Synonyms: 5-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3920114
• LogD (pH = 7.4): 1.3920114
• Log P: 1.3920114
• Molar Refractivity: 93.5064 cm^3
• Polarizability: 35.059204 Å^3
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.93
• LOG S: -2.62
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 5