2-(2-chloro-6-methoxyphenyl)-2-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid

• ChemBase ID: 673762
• Molecular Formular: C14H16ClN3O4
• Molecular Mass: 325.74754
• Monoisotopic Mass: 325.08293369
• SMILES: c1(nnc(o1)C)CN(C(c1c(Cl)cccc1OC)C(=O)O)C
• Canonical SMILES: COc1cccc(c1C(N(Cc1nnc(o1)C)C)C(=O)O)Cl
• InChI: InChI=1S/C14H16ClN3O4/c1-8-16-17-11(22-8)7-18(2)13(14(19)20)12-9(15)5-4-6-10(12)21-3/h4-6,13H,7H2,1-3H3,(H,19,20)
• InChIKey: QMIGYZKNKURDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-methoxyphenyl)-2-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid
• IUPAC Traditional name: (2-chloro-6-methoxyphenyl)({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino})acetic acid
• Synonyms: (2-chloro-6-methoxyphenyl){methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6746175
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7093846
• LogD (pH = 7.4): -2.2823422
• Log P: 0.35195065
• Molar Refractivity: 81.0045 cm^3
• Polarizability: 30.724087 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.97
• LOG S: -6.18
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6