2-(3-{[ethyl(oxan-2-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase ID: 586480
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C(=O)(COc1cc(CN(CC2OCCCC2)CC)ccc1)N
• Canonical SMILES: CCN(Cc1cccc(c1)OCC(=O)N)CC1CCCCO1
• InChI: InChI=1S/C17H26N2O3/c1-2-19(12-16-7-3-4-9-21-16)11-14-6-5-8-15(10-14)22-13-17(18)20/h5-6,8,10,16H,2-4,7,9,11-13H2,1H3,(H2,18,20)
• InChIKey: OGFNMGSPQWKUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[ethyl(oxan-2-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC Traditional name: 2-(3-{[ethyl(oxan-2-ylmethyl)amino]methyl}phenoxy)acetamide
• Synonyms: 2-(3-{[ethyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.365977
• LogD (pH = 7.4): 0.34406063
• Log P: 1.6479777
• Molar Refractivity: 86.575 cm^3
• Polarizability: 33.955326 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.87
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 8