2-(2,3-dihydro-1-benzofuran-7-yl)-2-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid

• ChemBase ID: 341412
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: c1(C(N(Cc2nc(no2)CCOC)C)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: COCCc1noc(n1)CN(C(c1cccc2c1OCC2)C(=O)O)C
• InChI: InChI=1S/C17H21N3O5/c1-20(10-14-18-13(19-25-14)7-8-23-2)15(17(21)22)12-5-3-4-11-6-9-24-16(11)12/h3-5,15H,6-10H2,1-2H3,(H,21,22)
• InChIKey: WFEUQEMFLUHVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-7-yl)-2-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-7-yl({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid
• Synonyms: 2,3-dihydro-1-benzofuran-7-yl[{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8581963
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.07643878
• LogD (pH = 7.4): -1.624211
• Log P: 0.5554862
• Molar Refractivity: 90.5363 cm^3
• Polarizability: 34.21486 Å^3
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.16
• LOG S: -5.65
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 8