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

• ChemBase ID: 750551
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1c(noc1c1cnc(NCc2ccc(C(=O)OC)cc2)cc1)C1CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C19H18N4O3/c1-25-19(24)14-4-2-12(3-5-14)10-20-16-9-8-15(11-21-16)18-22-17(23-26-18)13-6-7-13/h2-5,8-9,11,13H,6-7,10H2,1H3,(H,20,21)
• InChIKey: MXSFMDKFLYCEPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.44876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6891637
• LogD (pH = 7.4): 3.801066
• Log P: 3.8027072
• Molar Refractivity: 108.7876 cm^3
• Polarizability: 36.537987 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.88
• LOG S: -5.76
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6