2-[3-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)phenoxy]acetamide

• ChemBase ID: 583874
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: N1(CCN(Cc2cc(OCC(=O)N)ccc2)CC)CCCCCC1
• Canonical SMILES: CCN(Cc1cccc(c1)OCC(=O)N)CCN1CCCCCC1
• InChI: InChI=1S/C19H31N3O2/c1-2-21(12-13-22-10-5-3-4-6-11-22)15-17-8-7-9-18(14-17)24-16-19(20)23/h7-9,14H,2-6,10-13,15-16H2,1H3,(H2,20,23)
• InChIKey: CEBDKHJSCIICPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)phenoxy]acetamide
• IUPAC Traditional name: 2-[3-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)phenoxy]acetamide
• Synonyms: 2-(3-{[(2-azepan-1-ylethyl)(ethyl)amino]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.669816
• LogD (pH = 7.4): -0.36348876
• Log P: 2.0983994
• Molar Refractivity: 98.4814 cm^3
• Polarizability: 38.47734 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -4.3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 9