1-(2-ethoxyethyl)-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 726983
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCN1C(=O)CCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C18H24N4O4/c1-2-26-11-10-22-15-6-5-13(12-14(15)20-18(22)25)17(24)19-7-9-21-8-3-4-16(21)23/h5-6,12H,2-4,7-11H2,1H3,(H,19,24)(H,20,25)
• InChIKey: OWEPJMGLILVJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04709915
• LogD (pH = 7.4): 0.04709748
• Log P: 0.047099378
• Molar Refractivity: 98.0635 cm^3
• Polarizability: 36.25329 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.08
• LOG S: -3.15
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 8