{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine

• ChemBase ID: 608663
• Molecular Formular: C23H35N3O3S
• Molecular Mass: 433.6073
• Monoisotopic Mass: 433.239913
• SMILES: c1(n(c(cn1)CN(CCC1CCOCC1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C23H35N3O3S/c1-3-30(27,28)23-24-18-22(19-25(2)15-11-21-12-16-29-17-13-21)26(23)14-7-10-20-8-5-4-6-9-20/h4-6,8-9,18,21H,3,7,10-17,19H2,1-2H3
• InChIKey: XWTXALRQVHTNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• IUPAC Traditional name: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• Synonyms: N-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793201
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.047189
• LogD (pH = 7.4): 3.149334
• Log P: 3.2195103
• Molar Refractivity: 122.4123 cm^3
• Polarizability: 48.004143 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.36
• LOG S: -2.8
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 10