N-({1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 480825
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(C(=O)N2CC(CNC(=O)C)CCC2)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: CC(=O)NCC1CCCN(C1)C(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C21H27N3O4/c1-14-6-4-7-15(2)20(14)27-13-18-10-19(23-28-18)21(26)24-9-5-8-17(12-24)11-22-16(3)25/h4,6-7,10,17H,5,8-9,11-13H2,1-3H3,(H,22,25)
• InChIKey: WQMJECJDRMRXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)acetamide
• Synonyms: N-{[1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.892152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0674615
• LogD (pH = 7.4): 2.0674615
• Log P: 2.0674615
• Molar Refractivity: 106.5803 cm^3
• Polarizability: 40.04188 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -4.6
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6