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

• ChemBase ID: 430426
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: n1c(noc1CN(CC1(CC1)CO)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CC1(CO)CC1)C
• InChI: InChI=1S/C17H21N3O4/c1-20(10-17(11-21)7-8-17)9-14-18-15(19-24-14)12-3-5-13(6-4-12)16(22)23-2/h3-6,21H,7-11H2,1-2H3
• InChIKey: BCHCTELMTRVPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.53275955
• LogD (pH = 7.4): 2.0200322
• Log P: 2.2297862
• Molar Refractivity: 100.095 cm^3
• Polarizability: 34.467007 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.4
• LOG S: -2.66
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 8