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

• ChemBase ID: 539037
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1(C(=O)Cc2noc3c2cccc3)C[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)Cc1noc2c1cccc2
• InChI: InChI=1S/C20H21N3O4/c1-12-7-8-18(26-12)15-10-23(11-17(15)21-13(2)24)20(25)9-16-14-5-3-4-6-19(14)27-22-16/h3-8,15,17H,9-11H2,1-2H3,(H,21,24)/t15-,17-/m1/s1
• InChIKey: KECGRGDHFMUHIG-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.968849
• LogD (pH = 7.4): 0.96884906
• Log P: 0.96884906
• Molar Refractivity: 98.1843 cm^3
• Polarizability: 38.48838 Å^3
• Polar Surface Area: 88.58 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: 1.56
• LOG S: -3.21
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 4