{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine

• ChemBase ID: 335528
• Molecular Formular: C21H37N3O4S
• Molecular Mass: 427.60118
• Monoisotopic Mass: 427.25047768
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(CC1OCCCC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(CC1CCCCO1)C
• InChI: InChI=1S/C21H37N3O4S/c1-23(17-19-9-7-8-13-28-19)16-18-15-22-21(24(18)12-14-27-2)29(25,26)20-10-5-3-4-6-11-20/h15,19-20H,3-14,16-17H2,1-2H3
• InChIKey: LMJWWAWLKMRMNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• IUPAC Traditional name: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• Synonyms: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 115.155 cm^3
• Polarizability: 45.83846 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.348795
• LogD (pH = 7.4): 2.817895
• Log P: 2.828808

供应商提供(Chembridge)

• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7
• H Donor: 0
• Log P: 3.06
• LOG S: -0.6