1-({1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase ID: 417117
• Molecular Formular: C22H26ClN3O5
• Molecular Mass: 447.91194
• Monoisotopic Mass: 447.15609863
• SMILES: c1(C(=O)N2CC(CN3C(=O)CCC3)CCC2)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C22H26ClN3O5/c1-29-16-6-7-20(18(23)10-16)30-14-17-11-19(24-31-17)22(28)26-9-2-4-15(13-26)12-25-8-3-5-21(25)27/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3
• InChIKey: CVFKBESIJARMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-({1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• Synonyms: 1-{[1-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinyl]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9376712
• LogD (pH = 7.4): 1.9376713
• Log P: 1.9376713
• Molar Refractivity: 115.5579 cm^3
• Polarizability: 43.955738 Å^3
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.53
• LOG S: -3.72
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 6