1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase ID: 654369
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)CCc2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-2-15-20-19(27-22-15)14-9-6-12-24(14)17(25)11-10-16-21-18(23-26-16)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-/m0/s1
• InChIKey: WQRWGCVBTOJOFI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• Synonyms: 3-ethyl-5-{(2S)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2598414
• LogD (pH = 7.4): 3.2598417
• Log P: 3.2598417
• Molar Refractivity: 110.1281 cm^3
• Polarizability: 37.432648 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.19
• LOG S: -3.75
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 6