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

• ChemBase ID: 371744
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1c(noc1CN(Cc1ccncc1)CC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCN(Cc1onc(n1)c1ccc(cc1)C(=O)OC)Cc1ccncc1
• InChI: InChI=1S/C19H20N4O3/c1-3-23(12-14-8-10-20-11-9-14)13-17-21-18(22-26-17)15-4-6-16(7-5-15)19(24)25-2/h4-11H,3,12-13H2,1-2H3
• InChIKey: BHNZJAUTYQZUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8047009
• LogD (pH = 7.4): 3.043123
• Log P: 3.14467
• Molar Refractivity: 109.1845 cm^3
• Polarizability: 37.721516 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.2
• LOG S: -2.28
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6