2-{[1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]formamido}acetamide

• ChemBase ID: 777283
• Molecular Formular: C14H18N4O4
• Molecular Mass: 306.31712
• Monoisotopic Mass: 306.13280508
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCC(=O)N)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCC(=O)N
• InChI: InChI=1S/C14H18N4O4/c1-2-22-6-5-18-11-4-3-9(7-10(11)17-14(18)21)13(20)16-8-12(15)19/h3-4,7H,2,5-6,8H2,1H3,(H2,15,19)(H,16,20)(H,17,21)
• InChIKey: MDTHMFQKTRSWQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]formamido}acetamide
• IUPAC Traditional name: 2-{[1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazol-5-yl]formamido}acetamide
• Synonyms: N-(2-amino-2-oxoethyl)-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.75440186
• LogD (pH = 7.4): -0.75440365
• Log P: -0.75440174
• Molar Refractivity: 80.7847 cm^3
• Polarizability: 29.653835 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.33
• LOG S: -1.43
• Polar Surface Area: 119.21 Å^2
• Rotatable Bonds: 7