ethyl 2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate

• ChemBase ID: 649295
• Molecular Formular: C22H30N2O5
• Molecular Mass: 402.484
• Monoisotopic Mass: 402.21547207
• SMILES: c1(nc(c(o1)C)CN1C(CC(=O)OCC)CCCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C22H30N2O5/c1-5-28-20(25)13-16-9-6-7-12-24(16)14-18-15(2)29-22(23-18)17-10-8-11-19(26-3)21(17)27-4/h8,10-11,16H,5-7,9,12-14H2,1-4H3
• InChIKey: VMAFMSMIALRPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate
• Synonyms: ethyl (1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7810006
• LogD (pH = 7.4): 2.4899883
• Log P: 2.974826
• Molar Refractivity: 120.0795 cm^3
• Polarizability: 43.373703 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.13
• LOG S: -3.14
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 5