1-(4-{2-[2-(2-aminoethyl)morpholin-4-yl]-2-oxoethoxy}phenyl)propan-1-one

• ChemBase ID: 625870
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)COc2ccc(C(=O)CC)cc2)CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)C(=O)COc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C17H24N2O4/c1-2-16(20)13-3-5-14(6-4-13)23-12-17(21)19-9-10-22-15(11-19)7-8-18/h3-6,15H,2,7-12,18H2,1H3
• InChIKey: XDPXFBNVQHDAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[2-(2-aminoethyl)morpholin-4-yl]-2-oxoethoxy}phenyl)propan-1-one
• IUPAC Traditional name: 1-(4-{2-[2-(2-aminoethyl)morpholin-4-yl]-2-oxoethoxy}phenyl)propan-1-one
• Synonyms: 1-(4-{2-[2-(2-aminoethyl)morpholin-4-yl]-2-oxoethoxy}phenyl)propan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.368856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7152324
• LogD (pH = 7.4): -2.0364616
• Log P: 0.2963933
• Molar Refractivity: 86.811 cm^3
• Polarizability: 34.025963 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -2.64
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 7