ethyl 5-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1H-imidazole-4-carboxylate

• ChemBase ID: 787837
• Molecular Formular: C13H20N4O5S
• Molecular Mass: 344.3867
• Monoisotopic Mass: 344.11544076
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)N1CCN(S(=O)(=O)C)CCC1
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H20N4O5S/c1-3-22-13(19)11-10(14-9-15-11)12(18)16-5-4-6-17(8-7-16)23(2,20)21/h9H,3-8H2,1-2H3,(H,14,15)
• InChIKey: GSRJKPYGEUKTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1H-imidazole-4-carboxylate
• Synonyms: ethyl 5-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}-1H-imidazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.389832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7996341
• LogD (pH = 7.4): -2.492556
• Log P: -1.752083
• Molar Refractivity: 82.9517 cm^3
• Polarizability: 32.103203 Å^3
• Polar Surface Area: 112.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.01
• LOG S: -2.16
• Polar Surface Area: 112.67 Å^2
• Rotatable Bonds: 4