5-(4-acetyl-2-methoxyphenoxymethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 493178
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)NCCN1CCCC1
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)NCCN1CCCC1)C(=O)C
• InChI: InChI=1S/C20H25N3O5/c1-14(24)15-5-6-18(19(11-15)26-2)27-13-16-12-17(22-28-16)20(25)21-7-10-23-8-3-4-9-23/h5-6,11-12H,3-4,7-10,13H2,1-2H3,(H,21,25)
• InChIKey: IXQFZEDHSVLOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-acetyl-2-methoxyphenoxy)methyl]-N-[2-(1-pyrrolidinyl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.165183
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3603317
• LogD (pH = 7.4): 0.4040829
• Log P: 1.1091791
• Molar Refractivity: 104.4825 cm^3
• Polarizability: 39.42085 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.8
• LOG S: -3.17
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 8