5-(propan-2-yl)-3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-2-yl)-1,2-oxazole

• ChemBase ID: 632476
• Molecular Formular: C17H19N3O2S
• Molecular Mass: 329.41666
• Monoisotopic Mass: 329.11979786
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)[nH]c2c(c1)scc2
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C17H19N3O2S/c1-10(2)15-8-12(19-22-15)14-4-3-6-20(14)17(21)13-9-16-11(18-13)5-7-23-16/h5,7-10,14,18H,3-4,6H2,1-2H3
• InChIKey: ZBMOHWLPCFOLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC Traditional name: 5-isopropyl-3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• Synonyms: 5-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}-4H-thieno[3,2-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.79828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.05183
• LogD (pH = 7.4): 3.0503304
• Log P: 3.05185
• Molar Refractivity: 89.7477 cm^3
• Polarizability: 34.68146 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.32
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3