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

• ChemBase ID: 734930
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: n1c(noc1CN(CC1NC(=O)CC1)C(C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C19H24N4O4/c1-12(2)23(10-15-8-9-16(24)20-15)11-17-21-18(22-27-17)13-4-6-14(7-5-13)19(25)26-3/h4-7,12,15H,8-11H2,1-3H3,(H,20,24)
• InChIKey: LZLZBUMEWOIYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5-({[(5-oxopyrrolidin-2-yl)methyl](propan-2-yl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC Traditional name: methyl 4-[5-({isopropyl[(5-oxopyrrolidin-2-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• Synonyms: methyl 4-[5-({isopropyl[(5-oxo-2-pyrrolidinyl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.882584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.53505695
• LogD (pH = 7.4): 2.1070085
• Log P: 2.383209
• Molar Refractivity: 111.1067 cm^3
• Polarizability: 38.74377 Å^3
• Polar Surface Area: 97.56 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: 1.61
• LOG S: -1.46
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6