{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1,3-thiazol-2-yl)methyl]amine

• ChemBase ID: 621620
• Molecular Formular: C20H26N4O3S2
• Molecular Mass: 434.57544
• Monoisotopic Mass: 434.14463271
• SMILES: c1(n(c(cn1)CN(Cc1nc(cs1)C)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1scc(n1)C)C
• InChI: InChI=1S/C20H26N4O3S2/c1-16-15-28-19(22-16)14-23(2)13-18-11-21-20(29(25,26)10-9-27-3)24(18)12-17-7-5-4-6-8-17/h4-8,11,15H,9-10,12-14H2,1-3H3
• InChIKey: CVIGFTNGIFSMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.095694
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8513176
• LogD (pH = 7.4): 1.8814989
• Log P: 1.8818977
• Molar Refractivity: 114.7056 cm^3
• Polarizability: 45.074543 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.11
• LOG S: -1.48
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 9