3-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1-(thiophen-2-yl)urea

• ChemBase ID: 390158
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1sccc1)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1cccs1)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H21N3O2S/c22-17-12-15(19-18(23)20-16-9-5-11-24-16)13-21(17)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H2,19,20,23)
• InChIKey: SBEUTWPFKMDJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1-(thiophen-2-yl)urea
• IUPAC Traditional name: 3-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1-(thiophen-2-yl)urea
• Synonyms: N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-N'-2-thienylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.779383
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7488732
• LogD (pH = 7.4): 2.748703
• Log P: 2.7488754
• Molar Refractivity: 94.8295 cm^3
• Polarizability: 36.138744 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.58
• LOG S: -4.12
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6