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

• ChemBase ID: 513532
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: c1(C(=O)N2CC(CNC(=O)COc3c(OC)cccc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C22H29N3O5/c1-15(2)17-11-20(30-24-17)22(27)25-10-6-7-16(13-25)12-23-21(26)14-29-19-9-5-4-8-18(19)28-3/h4-5,8-9,11,15-16H,6-7,10,12-14H2,1-3H3,(H,23,26)
• InChIKey: CJPADKAQMOEAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.387849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8220906
• LogD (pH = 7.4): 1.8220912
• Log P: 1.8220912
• Molar Refractivity: 112.0123 cm^3
• Polarizability: 42.657017 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.35
• LOG S: -4.29
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 6