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

• ChemBase ID: 428391
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n1c(noc1CN(CC1Oc2c(C1)cccc2)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C21H21N3O4/c1-24(12-17-11-16-5-3-4-6-18(16)27-17)13-19-22-20(23-28-19)14-7-9-15(10-8-14)21(25)26-2/h3-10,17H,11-13H2,1-2H3
• InChIKey: UZZWDKIPPAXQQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.49
• LOG S: -3.58
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7

JChem

• LogD (pH = 5.5): 2.4231884
• LogD (pH = 7.4): 3.8297496
• Log P: 3.9940531
• Molar Refractivity: 115.5122 cm^3
• Polarizability: 40.33776 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0