4-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 704457
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCSCc2c(nc[nH]2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C18H23N5O2S/c1-12-3-4-14(9-16(12)23-7-5-20-18(23)25)17(24)19-6-8-26-10-15-13(2)21-11-22-15/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,24)(H,20,25)(H,21,22)
• InChIKey: FVXQHPWVOVXKPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: 4-methyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: 4-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.070087
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.20735186
• LogD (pH = 7.4): 0.5220328
• Log P: 0.5714237
• Molar Refractivity: 104.0231 cm^3
• Polarizability: 38.837196 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.41
• LOG S: -2.27
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7