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

• ChemBase ID: 562065
• Molecular Formular: C21H29N3O5
• Molecular Mass: 403.47206
• Monoisotopic Mass: 403.21072104
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N[C@H](C(=O)OC)[C@H](CC)C
• InChI: InChI=1S/C21H29N3O5/c1-5-14(2)20(21(26)28-4)22-17(25)11-13-19-24-23-18(29-19)12-8-15-6-9-16(27-3)10-7-15/h6-7,9-10,14,20H,5,8,11-13H2,1-4H3,(H,22,25)/t14-,20-/m0/s1
• InChIKey: OZOLRCJYQDBYKI-XOBRGWDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-2-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)-3-methylpentanoate
• IUPAC Traditional name: methyl (2S,3S)-2-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)-3-methylpentanoate
• Synonyms: methyl N-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-L-isoleucinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.866098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0883536
• LogD (pH = 7.4): 2.0883408
• Log P: 2.0883539
• Molar Refractivity: 108.2075 cm^3
• Polarizability: 41.517597 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.5
• LOG S: -4.91
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 9