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

• ChemBase ID: 548123
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N[C@@H](C(=O)OC)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N[C@@H](C(=O)OC)C
• InChI: InChI=1S/C18H23N3O5/c1-12(18(23)25-3)19-15(22)9-11-17-21-20-16(26-17)10-6-13-4-7-14(24-2)8-5-13/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,19,22)/t12-/m1/s1
• InChIKey: DMOCIDHMYVLTSG-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)propanoate
• IUPAC Traditional name: methyl (2R)-2-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)propanoate
• Synonyms: methyl N-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-D-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.714142
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7562897
• LogD (pH = 7.4): 0.75627136
• Log P: 0.75629
• Molar Refractivity: 94.6109 cm^3
• Polarizability: 36.024284 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.04
• LOG S: -4.18
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 8