(3S)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylmorpholine

• ChemBase ID: 402788
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2[C@H](COCC2)CC)cc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C18H21N3O3/c1-2-15-11-23-10-9-21(15)18(22)14-7-3-12(4-8-14)16-19-17(24-20-16)13-5-6-13/h3-4,7-8,13,15H,2,5-6,9-11H2,1H3/t15-/m0/s1
• InChIKey: XXXYNSQJLAWHGY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylmorpholine
• IUPAC Traditional name: (3S)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylmorpholine
• Synonyms: (3S)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9321346
• LogD (pH = 7.4): 2.9321346
• Log P: 2.9321346
• Molar Refractivity: 100.8142 cm^3
• Polarizability: 34.293682 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -3.1
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4