N-[2-(2,3-dimethoxyphenyl)ethyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 451423
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CCNC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H26N2O5/c1-15-8-9-18(12-16(15)2)29-14-19-13-20(25-30-19)23(26)24-11-10-17-6-5-7-21(27-3)22(17)28-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,24,26)
• InChIKey: XBVGIOCHNXJRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dimethoxyphenyl)ethyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dimethoxyphenyl)ethyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(2,3-dimethoxyphenyl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0093956
• LogD (pH = 7.4): 4.009389
• Log P: 4.0093956
• Molar Refractivity: 114.4328 cm^3
• Polarizability: 43.12227 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.04
• LOG S: -6.07
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 7