methyl[2-(morpholin-4-yl)ethyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase ID: 720064
• Molecular Formular: C22H34N4O3S
• Molecular Mass: 434.59536
• Monoisotopic Mass: 434.23516197
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCN1CCOCC1)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)CCN1CCOCC1
• InChI: InChI=1S/C22H34N4O3S/c1-19(2)30(27,28)22-23-17-21(26(22)10-9-20-7-5-4-6-8-20)18-24(3)11-12-25-13-15-29-16-14-25/h4-8,17,19H,9-16,18H2,1-3H3
• InChIKey: DCGJUDRXSADWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(morpholin-4-yl)ethyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC Traditional name: methyl[2-(morpholin-4-yl)ethyl]{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• Synonyms: N-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6151692
• LogD (pH = 7.4): 2.3314989
• Log P: 2.355448
• Molar Refractivity: 121.2692 cm^3
• Polarizability: 47.690067 Å^3
• Polar Surface Area: 67.67 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: 2.95
• LOG S: 0.04
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 9