5-(3,4-dimethylphenoxymethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 404649
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H27N3O3/c1-4-23-9-5-6-16(23)12-21-20(24)19-11-18(26-22-19)13-25-17-8-7-14(2)15(3)10-17/h7-8,10-11,16H,4-6,9,12-13H2,1-3H3,(H,21,24)
• InChIKey: JNFKZIKFIUERDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.161877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4444914
• LogD (pH = 7.4): 2.2167869
• Log P: 3.1526206
• Molar Refractivity: 102.1177 cm^3
• Polarizability: 38.48622 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.85
• LOG S: -4.18
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6