1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 679031
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1c(onc1C(C)C)C1N(CC(=O)N2c3c(OCC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-13(2)18-20-19(26-21-18)15-7-5-9-22(15)12-17(24)23-10-11-25-16-8-4-3-6-14(16)23/h3-4,6,8,13,15H,5,7,9-12H2,1-2H3
• InChIKey: XEQLKVZMQVYUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]acetyl}-3,4-dihydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.469234
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2266648
• LogD (pH = 7.4): 2.616692
• Log P: 2.6248264
• Molar Refractivity: 97.6279 cm^3
• Polarizability: 37.175507 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.68
• LOG S: -4.09
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4