N-(2,3-dihydro-1H-inden-2-yl)-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 396181
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NC1Cc3c(C1)cccc3)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-2-27-10-9-24-19-8-7-16(13-18(19)23-21(24)26)20(25)22-17-11-14-5-3-4-6-15(14)12-17/h3-8,13,17H,2,9-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: FNZGJCWZJUAPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.739426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6873472
• LogD (pH = 7.4): 2.6873455
• Log P: 2.6873474
• Molar Refractivity: 105.2253 cm^3
• Polarizability: 39.04043 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -4.44
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 6