5-[1-(1-benzoxepine-4-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 635186
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n1c(onc1C(C)C)C1N(C(=O)C2=Cc3c(OC=C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C20H21N3O3/c1-13(2)18-21-19(26-22-18)16-7-5-10-23(16)20(24)15-9-11-25-17-8-4-3-6-14(17)12-15/h3-4,6,8-9,11-13,16H,5,7,10H2,1-2H3
• InChIKey: VPVMOLZOAYJPEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1-benzoxepine-4-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[1-(1-benzoxepine-4-carbonyl)pyrrolidin-2-yl]-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 5-[1-(1-benzoxepin-4-ylcarbonyl)-2-pyrrolidinyl]-3-isopropyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6074893
• LogD (pH = 7.4): 3.6074903
• Log P: 3.6074903
• Molar Refractivity: 99.5251 cm^3
• Polarizability: 37.07275 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.66
• LOG S: -3.18
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3