[(2-butyl-1H-imidazol-4-yl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine

• ChemBase ID: 710195
• Molecular Formular: C16H25N3OS
• Molecular Mass: 307.4542
• Monoisotopic Mass: 307.17183344
• SMILES: n1c(c[nH]c1CCCC)CN(Cc1sccc1)CCOC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1cccs1)CCOC
• InChI: InChI=1S/C16H25N3OS/c1-3-4-7-16-17-11-14(18-16)12-19(8-9-20-2)13-15-6-5-10-21-15/h5-6,10-11H,3-4,7-9,12-13H2,1-2H3,(H,17,18)
• InChIKey: ZSJCDBDWGJMUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-butyl-1H-imidazol-4-yl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [(2-butyl-1H-imidazol-4-yl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine
• Synonyms: N-[(2-butyl-1H-imidazol-4-yl)methyl]-2-methoxy-N-(2-thienylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3265508
• LogD (pH = 7.4): 2.9788356
• Log P: 3.1807613
• Molar Refractivity: 87.8489 cm^3
• Polarizability: 34.09628 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -3.3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 10