methyl 4-(4-{[2-(2-acetamidoethyl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase ID: 760531
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCCCC1CCNC(=O)C
• InChI: InChI=1S/C22H29N3O4/c1-15-20(14-25-13-5-4-6-19(25)11-12-23-16(2)26)24-21(29-15)17-7-9-18(10-8-17)22(27)28-3/h7-10,19H,4-6,11-14H2,1-3H3,(H,23,26)
• InChIKey: KYUZGBLMUOSRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.590787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32528114
• LogD (pH = 7.4): 1.4406165
• Log P: 2.1577702
• Molar Refractivity: 121.1357 cm^3
• Polarizability: 43.19351 Å^3
• Polar Surface Area: 84.67 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: 2.62
• LOG S: -3.48
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7