N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 561768
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1c(N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)onc1c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-12-8-9-17(25-12)15-10-23(11-16(15)20-13(2)24)19-21-18(22-26-19)14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3,(H,20,24)/t15-,16-/m1/s1
• InChIKey: XZFNVAQTFVTNRQ-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8841505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9610016
• LogD (pH = 7.4): 2.9610028
• Log P: 2.961003
• Molar Refractivity: 107.7925 cm^3
• Polarizability: 36.61887 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -3.66
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4