5-{1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 763862
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: N1(C(=O)Cc2noc3c2cccc3)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)Cc1noc2c1cccc2
• InChI: InChI=1S/C18H17N3O3S/c19-18(23)16-8-7-15(25-16)13-5-3-9-21(13)17(22)10-12-11-4-1-2-6-14(11)24-20-12/h1-2,4,6-8,13H,3,5,9-10H2,(H2,19,23)
• InChIKey: QWSRGRSMVLUFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-[1-(1,2-benzisoxazol-3-ylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1066759
• LogD (pH = 7.4): 2.1066763
• Log P: 2.1066759
• Molar Refractivity: 93.9551 cm^3
• Polarizability: 36.47655 Å^3
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.85
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 4