N'-{2-[4-(1-benzofuran-5-ylmethyl)morpholin-2-yl]ethyl}ethanediamide

• ChemBase ID: 567793
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: C(=O)(C(=O)N)NCCC1OCCN(Cc2cc3c(occ3)cc2)C1
• Canonical SMILES: NC(=O)C(=O)NCCC1OCCN(C1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C17H21N3O4/c18-16(21)17(22)19-5-3-14-11-20(6-8-23-14)10-12-1-2-15-13(9-12)4-7-24-15/h1-2,4,7,9,14H,3,5-6,8,10-11H2,(H2,18,21)(H,19,22)
• InChIKey: VHZGCGQSBAXPBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{2-[4-(1-benzofuran-5-ylmethyl)morpholin-2-yl]ethyl}ethanediamide
• IUPAC Traditional name: N'-{2-[4-(1-benzofuran-5-ylmethyl)morpholin-2-yl]ethyl}ethanediamide
• Synonyms: N-{2-[4-(1-benzofuran-5-ylmethyl)morpholin-2-yl]ethyl}ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1657397
• LogD (pH = 7.4): 0.052909166
• Log P: 0.14950667
• Molar Refractivity: 88.0626 cm^3
• Polarizability: 35.189014 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -3.1
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 6