3-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide

• ChemBase ID: 823575
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)CCC1NC(=O)NC1=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H21N3O4S/c1-24-12-4-2-11(3-5-12)10-19(8-9-20)14(21)7-6-13-15(22)18-16(23)17-13/h2-5,13,20H,6-10H2,1H3,(H2,17,18,22,23)
• InChIKey: OAIXLVXHBFQSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• Synonyms: 3-(2,5-dioxo-4-imidazolidinyl)-N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.63766
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.068359494
• LogD (pH = 7.4): 0.06591412
• Log P: 0.06839083
• Molar Refractivity: 91.6098 cm^3
• Polarizability: 35.36201 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.02
• LOG S: -3.06
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 8