N-(1-benzothiophen-5-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase ID: 621670
• Molecular Formular: C15H15N3O3S
• Molecular Mass: 317.3629
• Monoisotopic Mass: 317.08341236
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)ccs2)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C15H15N3O3S/c19-13(4-2-11-14(20)18-15(21)17-11)16-8-9-1-3-12-10(7-9)5-6-22-12/h1,3,5-7,11H,2,4,8H2,(H,16,19)(H2,17,18,20,21)
• InChIKey: QVCDZQUSSNAARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-3-(2,5-dioxo-4-imidazolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.63806
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7825932
• LogD (pH = 7.4): 0.78015
• Log P: 0.7826244
• Molar Refractivity: 81.002 cm^3
• Polarizability: 32.301537 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.55
• LOG S: -2.84
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5