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

• ChemBase ID: 753714
• Molecular Formular: C14H25N3O3S
• Molecular Mass: 315.4316
• Monoisotopic Mass: 315.16166268
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(CC)C
• InChI: InChI=1S/C14H25N3O3S/c1-4-16(2)10-13-9-15-14(17(13)7-8-20-3)21(18,19)11-12-5-6-12/h9,12H,4-8,10-11H2,1-3H3
• InChIKey: YMMUICYBPKKURK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.10951076
• LogD (pH = 7.4): 0.67760557
• Log P: 0.7070072
• Molar Refractivity: 83.4577 cm^3
• Polarizability: 32.992916 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.87
• LOG S: 0.08
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7