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

• ChemBase ID: 504543
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1ccc(cc1)OC)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C20H23N3O4/c1-3-27-11-10-23-18-9-6-15(12-17(18)22-20(23)25)19(24)21-13-14-4-7-16(26-2)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: WWJQLTQWUPZSBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.738029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1413593
• LogD (pH = 7.4): 2.1413574
• Log P: 2.1413593
• Molar Refractivity: 103.9537 cm^3
• Polarizability: 38.61927 Å^3
• Polar Surface Area: 79.9 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: 2.39
• LOG S: -3.81
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 8