1-(2-ethoxyethyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 562936
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1nc(c[nH]1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C18H23N5O3/c1-3-26-9-8-23-15-5-4-13(10-14(15)22-18(23)25)17(24)19-7-6-16-20-11-12(2)21-16/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,24)(H,20,21)(H,22,25)
• InChIKey: OBYSFVKNRSPINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.727282
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.23424038
• LogD (pH = 7.4): 0.58265823
• Log P: 0.62211
• Molar Refractivity: 99.0632 cm^3
• Polarizability: 36.551914 Å^3
• Polar Surface Area: 99.35 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: 0.57
• LOG S: -2.89
• Polar Surface Area: 104.8 Å^2
• Rotatable Bonds: 8