methyl 4-[5-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase ID: 476514
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1c(noc1CN(CCc1ncccc1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CCc1ccccn1)C
• InChI: InChI=1S/C19H20N4O3/c1-23(12-10-16-5-3-4-11-20-16)13-17-21-18(22-26-17)14-6-8-15(9-7-14)19(24)25-2/h3-9,11H,10,12-13H2,1-2H3
• InChIKey: LRIHLSKKNVMGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC Traditional name: methyl 4-[5-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• Synonyms: methyl 4-[5-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3080572
• LogD (pH = 7.4): 2.8776364
• Log P: 3.1447768
• Molar Refractivity: 108.6131 cm^3
• Polarizability: 37.6491 Å^3
• Polar Surface Area: 81.35 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 0
• Log P: 2.0
• LOG S: -2.83
• Polar Surface Area: 81.35 Å^2