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

• ChemBase ID: 566441
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCC(=O)NC(C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCC(=O)NC(C)C
• InChI: InChI=1S/C17H24N4O4/c1-4-25-8-7-21-14-6-5-12(9-13(14)20-17(21)24)16(23)18-10-15(22)19-11(2)3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,23)(H,19,22)(H,20,24)
• InChIKey: FDNPZNRMQXOJIY-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}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-{[1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazol-5-yl]formamido}-N-isopropylacetamide
• Synonyms: 1-(2-ethoxyethyl)-N-[2-(isopropylamino)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.732303
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2426572
• LogD (pH = 7.4): 0.24265538
• Log P: 0.24265729
• Molar Refractivity: 94.8488 cm^3
• Polarizability: 35.136997 Å^3
• Polar Surface Area: 99.77 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: 0.46
• LOG S: -2.91
• Polar Surface Area: 105.22 Å^2
• Rotatable Bonds: 8