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

• ChemBase ID: 715467
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n1c(noc1CN(CC1OCCCC1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CC1CCCCO1)C
• InChI: InChI=1S/C18H23N3O4/c1-21(11-15-5-3-4-10-24-15)12-16-19-17(20-25-16)13-6-8-14(9-7-13)18(22)23-2/h6-9,15H,3-5,10-12H2,1-2H3
• InChIKey: XHKMGWFLXFVFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-{[methyl(oxan-2-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-{[methyl(oxan-2-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• Synonyms: methyl 4-(5-{[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.567718
• LogD (pH = 7.4): 2.9052572
• Log P: 3.0397692
• Molar Refractivity: 104.8359 cm^3
• Polarizability: 36.374123 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.51
• LOG S: -2.17
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6