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

• ChemBase ID: 578050
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCC(=O)N)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCC(=O)N
• InChI: InChI=1S/C15H20N4O4/c1-2-23-8-7-19-12-4-3-10(9-11(12)18-15(19)22)14(21)17-6-5-13(16)20/h3-4,9H,2,5-8H2,1H3,(H2,16,20)(H,17,21)(H,18,22)
• InChIKey: YIGNGELSEQONSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.737433
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.51738924
• LogD (pH = 7.4): -0.5173909
• Log P: -0.517389
• Molar Refractivity: 85.4841 cm^3
• Polarizability: 31.479807 Å^3
• Polar Surface Area: 113.76 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: -0.75
• LOG S: -1.95
• Polar Surface Area: 119.21 Å^2
• Rotatable Bonds: 8