benzyl({[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl})ethylamine

• ChemBase ID: 841856
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: c1(n(c(cn1)CN(Cc1ccccc1)CC)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1ccccc1)CC
• InChI: InChI=1S/C23H29N3O3S/c1-3-25(17-20-10-6-4-7-11-20)19-22-16-24-23(30(27,28)15-14-29-2)26(22)18-21-12-8-5-9-13-21/h4-13,16H,3,14-15,17-19H2,1-2H3
• InChIKey: FYDXUJZPFMIRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl})ethylamine
• IUPAC Traditional name: benzyl({[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl})ethylamine
• Synonyms: N-benzyl-N-({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.095692
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6416152
• LogD (pH = 7.4): 3.3518424
• Log P: 3.3753762
• Molar Refractivity: 120.3273 cm^3
• Polarizability: 47.350517 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.8
• LOG S: -1.25
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9