2-(2-methoxyethyl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 467854
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)c1cc2oc(nc2cc1)CCOC)CC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)CC
• InChI: InChI=1S/C22H24N4O3/c1-4-15(21-24-16-7-5-13(2)11-18(16)25-21)26-22(27)14-6-8-17-19(12-14)29-20(23-17)9-10-28-3/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: UZAHQEILQONKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-methoxyethyl)-N-[1-(5-methyl-1H-benzimidazol-2-yl)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.665703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0269246
• LogD (pH = 7.4): 3.2645504
• Log P: 3.2687435
• Molar Refractivity: 109.2009 cm^3
• Polarizability: 43.99553 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -5.39
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5