N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 705426
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N(Cc1ccc(cc1)OCC)CCOC
• Canonical SMILES: COCCN(C(=O)c1nc2c([nH]1)cccc2)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C20H23N3O3/c1-3-26-16-10-8-15(9-11-16)14-23(12-13-25-2)20(24)19-21-17-6-4-5-7-18(17)22-19/h4-11H,3,12-14H2,1-2H3,(H,21,22)
• InChIKey: PTWLNJHFOVHTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-(4-ethoxybenzyl)-N-(2-methoxyethyl)-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.776692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8112984
• LogD (pH = 7.4): 2.796033
• Log P: 2.8116755
• Molar Refractivity: 100.1854 cm^3
• Polarizability: 39.499012 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -4.56
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8