ethyl 2-{N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamido}acetate

• ChemBase ID: 433511
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: n1nc(oc1CCC(=O)N(CC(=O)OCC)C)CCCCc1ccccc1
• Canonical SMILES: CCOC(=O)CN(C(=O)CCc1nnc(o1)CCCCc1ccccc1)C
• InChI: InChI=1S/C20H27N3O4/c1-3-26-20(25)15-23(2)19(24)14-13-18-22-21-17(27-18)12-8-7-11-16-9-5-4-6-10-16/h4-6,9-10H,3,7-8,11-15H2,1-2H3
• InChIKey: PJDKIOATVRVHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamido}acetate
• IUPAC Traditional name: ethyl 2-{N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamido}acetate
• Synonyms: ethyl N-methyl-N-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}glycinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8148184
• LogD (pH = 7.4): 1.8148184
• Log P: 1.8148184
• Molar Refractivity: 102.5011 cm^3
• Polarizability: 38.979652 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.61
• LOG S: -4.58
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 10