2-[2-chloro-4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]acetamide

• ChemBase ID: 358204
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: c1(c(OCC(=O)N)ccc(c1)CN(CCc1ncccc1)C)Cl
• Canonical SMILES: CN(Cc1ccc(c(c1)Cl)OCC(=O)N)CCc1ccccn1
• InChI: InChI=1S/C17H20ClN3O2/c1-21(9-7-14-4-2-3-8-20-14)11-13-5-6-16(15(18)10-13)23-12-17(19)22/h2-6,8,10H,7,9,11-12H2,1H3,(H2,19,22)
• InChIKey: MYXSGZPFPLBTPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro-4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]acetamide
• IUPAC Traditional name: 2-[2-chloro-4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]acetamide
• Synonyms: 2-(2-chloro-4-{[methyl(2-pyridin-2-ylethyl)amino]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.392462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1508694
• LogD (pH = 7.4): 0.5710492
• Log P: 1.857342
• Molar Refractivity: 90.4084 cm^3
• Polarizability: 35.293385 Å^3
• Polar Surface Area: 68.45 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: -1.77
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 8