2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)acetamide

• ChemBase ID: 604162
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCSCc1cc(ccc1)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C18H25N3O3S/c1-13-6-4-7-14(10-13)12-25-9-5-8-19-16(22)11-15-17(23)21(3)18(24)20(15)2/h4,6-7,10,15H,5,8-9,11-12H2,1-3H3,(H,19,22)
• InChIKey: IMKSFNLGPNRQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)acetamide
• IUPAC Traditional name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)acetamide
• Synonyms: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-{3-[(3-methylbenzyl)thio]propyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4831703
• LogD (pH = 7.4): 1.4831703
• Log P: 1.4831703
• Molar Refractivity: 99.628 cm^3
• Polarizability: 38.326195 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.49
• LOG S: -2.27
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8