{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[1-(2-methoxyphenyl)ethyl]methylamine

• ChemBase ID: 337601
• Molecular Formular: C22H35N3O4S
• Molecular Mass: 437.596
• Monoisotopic Mass: 437.23482762
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(C(c1c(OC)cccc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(C(c1ccccc1OC)C)C
• InChI: InChI=1S/C22H35N3O4S/c1-17(19-10-8-9-11-20(19)29-7)24(5)15-18-14-23-21(25(18)12-13-28-6)30(26,27)16-22(2,3)4/h8-11,14,17H,12-13,15-16H2,1-7H3
• InChIKey: BIWHFEACWDUIAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[1-(2-methoxyphenyl)ethyl]methylamine
• IUPAC Traditional name: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}[1-(2-methoxyphenyl)ethyl]methylamine
• Synonyms: N-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-(2-methoxyphenyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8923
• LogD (pH = 7.4): 3.1703074
• Log P: 3.175303
• Molar Refractivity: 120.404 cm^3
• Polarizability: 47.645687 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.22
• LOG S: -1.44
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 9