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

• ChemBase ID: 641163
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NC1(CC1)c1ccccc1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-2-27-13-12-24-18-9-8-15(14-17(18)22-20(24)26)19(25)23-21(10-11-21)16-6-4-3-5-7-16/h3-9,14H,2,10-13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: OGYBSCQDPFGFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.740064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6883638
• LogD (pH = 7.4): 2.6883621
• Log P: 2.688364
• Molar Refractivity: 104.5913 cm^3
• Polarizability: 39.040394 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -4.36
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 7