3-({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)amino)-N-methylbutanamide

• ChemBase ID: 514246
• Molecular Formular: C13H24N4O2
• Molecular Mass: 268.35526
• Monoisotopic Mass: 268.18992603
• SMILES: c1(n(ccn1)CCOC)CN(C(CC(=O)NC)C)C
• Canonical SMILES: COCCn1ccnc1CN(C(CC(=O)NC)C)C
• InChI: InChI=1S/C13H24N4O2/c1-11(9-13(18)14-2)16(3)10-12-15-5-6-17(12)7-8-19-4/h5-6,11H,7-10H2,1-4H3,(H,14,18)
• InChIKey: LACOBYPTAKORRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)amino)-N-methylbutanamide
• IUPAC Traditional name: 3-({[1-(2-methoxyethyl)imidazol-2-yl]methyl}(methyl)amino)-N-methylbutanamide
• Synonyms: 3-[{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.820532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1575184
• LogD (pH = 7.4): -0.6828545
• Log P: -0.40565592
• Molar Refractivity: 74.7444 cm^3
• Polarizability: 28.913809 Å^3
• Polar Surface Area: 59.39 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: -0.44
• LOG S: -2.09
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8