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

• ChemBase ID: 370992
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: n1c(noc1CN(CC1Oc2c(OC1)cccc2)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H21N3O5/c1-24(11-16-13-27-17-5-3-4-6-18(17)28-16)12-19-22-20(23-29-19)14-7-9-15(10-8-14)21(25)26-2/h3-10,16H,11-13H2,1-2H3
• InChIKey: MHFDARGOHDKJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.36
• LOG S: -3.14
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 6
• H Acceptors: 8
• H Donor: 0

JChem

• Molar Refractivity: 116.6968 cm^3
• Polarizability: 41.108727 Å^3
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4557722
• LogD (pH = 7.4): 3.5279603
• Log P: 3.592556