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

• ChemBase ID: 792579
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NC1CC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NC1CC1
• InChI: InChI=1S/C15H19N3O3/c1-2-21-8-7-18-13-6-3-10(9-12(13)17-15(18)20)14(19)16-11-4-5-11/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,16,19)(H,17,20)
• InChIKey: RXVQSDOROACLEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.739556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0401219
• LogD (pH = 7.4): 1.0401202
• Log P: 1.040122
• Molar Refractivity: 80.0891 cm^3
• Polarizability: 29.486517 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: 0.76
• LOG S: -2.38
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 6