[2-ethoxy-5-({[2-(pyridin-3-yloxy)propyl]amino}methyl)phenyl]methyl acetate

• ChemBase ID: 761993
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: c1(c(ccc(c1)CNCC(Oc1cnccc1)C)OCC)COC(=O)C
• Canonical SMILES: CCOc1ccc(cc1COC(=O)C)CNCC(Oc1cccnc1)C
• InChI: InChI=1S/C20H26N2O4/c1-4-24-20-8-7-17(10-18(20)14-25-16(3)23)12-22-11-15(2)26-19-6-5-9-21-13-19/h5-10,13,15,22H,4,11-12,14H2,1-3H3
• InChIKey: MFAILNYKKIDWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-ethoxy-5-({[2-(pyridin-3-yloxy)propyl]amino}methyl)phenyl]methyl acetate
• IUPAC Traditional name: [2-ethoxy-5-({[2-(pyridin-3-yloxy)propyl]amino}methyl)phenyl]methyl acetate
• Synonyms: 2-ethoxy-5-({[2-(pyridin-3-yloxy)propyl]amino}methyl)benzyl acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.92396146
• LogD (pH = 7.4): 0.45458892
• Log P: 2.2474592
• Molar Refractivity: 99.2993 cm^3
• Polarizability: 39.23351 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.05
• LOG S: -3.41
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 11