5-(3,4-dimethylphenoxymethyl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 497277
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H24N4O4/c1-14-4-5-17(10-15(14)2)30-13-18-12-21(27-31-18)23(28)24-9-8-22-25-19-7-6-16(29-3)11-20(19)26-22/h4-7,10-12H,8-9,13H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: KCCOLLNMJFHOSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethylphenoxymethyl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3,4-dimethylphenoxymethyl)-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3,4-dimethylphenoxy)methyl]-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6076355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.113727
• LogD (pH = 7.4): 3.4674246
• Log P: 3.4748428
• Molar Refractivity: 116.1515 cm^3
• Polarizability: 44.901142 Å^3
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.88
• LOG S: -6.21
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 7