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

• ChemBase ID: 819580
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: n1c(noc1CN(C(c1c(ccc(c1)C)OC)C(=O)O)C)c1cnccc1
• Canonical SMILES: COc1ccc(cc1C(N(Cc1onc(n1)c1cccnc1)C)C(=O)O)C
• InChI: InChI=1S/C19H20N4O4/c1-12-6-7-15(26-3)14(9-12)17(19(24)25)23(2)11-16-21-18(22-27-16)13-5-4-8-20-10-13/h4-10,17H,11H2,1-3H3,(H,24,25)
• InChIKey: UVZBOJVXZYVOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.338915
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1500825
• LogD (pH = 7.4): -0.3564269
• Log P: 1.3558152
• Molar Refractivity: 109.7449 cm^3
• Polarizability: 38.118423 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.79
• LOG S: -5.49
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 7