ethyl 3-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)heptanoate

• ChemBase ID: 432513
• Molecular Formular: C23H33N3O5
• Molecular Mass: 431.52522
• Monoisotopic Mass: 431.24202117
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NC(CC(=O)OCC)CCCC
• Canonical SMILES: CCCCC(CC(=O)OCC)NC(=O)CCc1nnc(o1)CCc1ccccc1OC
• InChI: InChI=1S/C23H33N3O5/c1-4-6-10-18(16-23(28)30-5-2)24-20(27)13-15-22-26-25-21(31-22)14-12-17-9-7-8-11-19(17)29-3/h7-9,11,18H,4-6,10,12-16H2,1-3H3,(H,24,27)
• InChIKey: SITMUQLWCWEFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)heptanoate
• IUPAC Traditional name: ethyl 3-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)heptanoate
• Synonyms: ethyl 3-[(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)amino]heptanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0040455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6095812
• LogD (pH = 7.4): 2.6095812
• Log P: 2.6095812
• Molar Refractivity: 117.7098 cm^3
• Polarizability: 45.186787 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.22
• LOG S: -6.09
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 10