N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 454612
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H21N3O5/c1-12-7-8-17(27-12)14-9-22(10-15(14)21-13(2)24)19(25)11-23-16-5-3-4-6-18(16)28-20(23)26/h3-8,14-15H,9-11H2,1-2H3,(H,21,24)/t14-,15-/m1/s1
• InChIKey: HQXHHABIVLLVMF-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]pyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.648359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2622573
• LogD (pH = 7.4): 0.26225734
• Log P: 0.26225737
• Molar Refractivity: 98.8857 cm^3
• Polarizability: 38.033424 Å^3
• Polar Surface Area: 92.09 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: 1.54
• LOG S: -3.31
• Polar Surface Area: 97.69 Å^2
• Rotatable Bonds: 4