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

• ChemBase ID: 603455
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H19N3O3S/c19-17(22)16-8-7-15(25-16)13-5-3-9-20(13)10-11-21-12-4-1-2-6-14(12)24-18(21)23/h1-2,4,6-8,13H,3,5,9-11H2,(H2,19,22)
• InChIKey: XJKYYIRLWTYQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-{1-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10375756
• LogD (pH = 7.4): 1.8135383
• Log P: 2.300336
• Molar Refractivity: 94.9754 cm^3
• Polarizability: 36.288067 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.45
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 5