{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine

• ChemBase ID: 839030
• Molecular Formular: C18H31N3O4S
• Molecular Mass: 385.52144
• Monoisotopic Mass: 385.20352749
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC1CCOCC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(CC1CCOCC1)C
• InChI: InChI=1S/C18H31N3O4S/c1-20(12-15-5-8-25-9-6-15)13-17-11-19-18(21(17)7-10-24-2)26(22,23)14-16-3-4-16/h11,15-16H,3-10,12-14H2,1-2H3
• InChIKey: UVEVGNWBPAFMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6776614
• LogD (pH = 7.4): 0.64331144
• Log P: 0.7719861
• Molar Refractivity: 102.0026 cm^3
• Polarizability: 40.332092 Å^3
• Polar Surface Area: 73.66 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: 0.59
• LOG S: 0.04
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 9