3-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 563701
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H20N4O4/c1-11(2)16-19-17(26-20-16)13-7-5-9-21(13)15(23)10-22-12-6-3-4-8-14(12)25-18(22)24/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3
• InChIKey: QCCBCWWRQJNNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0759325
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.231474
• LogD (pH = 7.4): 2.231474
• Log P: 2.231474
• Molar Refractivity: 92.7481 cm^3
• Polarizability: 35.0748 Å^3
• Polar Surface Area: 88.77 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: 1.45
• LOG S: -3.04
• Polar Surface Area: 94.37 Å^2
• Rotatable Bonds: 4