2-(2-methoxy-5-methylphenyl)-2-{methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid

• ChemBase ID: 519644
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(C(N(Cc2oc(nn2)c2ccccc2)C)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1nnc(o1)c1ccccc1)C)C(=O)O)C
• InChI: InChI=1S/C20H21N3O4/c1-13-9-10-16(26-3)15(11-13)18(20(24)25)23(2)12-17-21-22-19(27-17)14-7-5-4-6-8-14/h4-11,18H,12H2,1-3H3,(H,24,25)
• InChIKey: PUENGFNIXHIWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-5-methylphenyl)-2-{methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid
• IUPAC Traditional name: (2-methoxy-5-methylphenyl)({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino})acetic acid
• Synonyms: (2-methoxy-5-methylphenyl){methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2716887
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2783232
• LogD (pH = 7.4): -0.21606137
• Log P: 1.5257561
• Molar Refractivity: 111.9018 cm^3
• Polarizability: 38.994984 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.15
• LOG S: -5.78
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 7