[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase ID: 850724
• Molecular Formular: C16H25N3OS
• Molecular Mass: 307.4542
• Monoisotopic Mass: 307.17183344
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(Cc1[nH]c(nc1C)CC)Cc1sccc1C
• InChI: InChI=1S/C16H25N3OS/c1-5-16-17-13(3)14(18-16)10-19(7-8-20-4)11-15-12(2)6-9-21-15/h6,9H,5,7-8,10-11H2,1-4H3,(H,17,18)
• InChIKey: FWKYERMCWHPJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC Traditional name: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• Synonyms: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-methoxy-N-[(3-methyl-2-thienyl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22329952
• LogD (pH = 7.4): 2.193686
• Log P: 2.7749448
• Molar Refractivity: 88.6793 cm^3
• Polarizability: 33.936947 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -3.17
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 8