{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase ID: 407428
• Molecular Formular: C18H30N4O4S
• Molecular Mass: 398.5202
• Monoisotopic Mass: 398.19877646
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(C(c1nocc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C18H30N4O4S/c1-14(2)7-11-27(23,24)18-19-12-16(22(18)8-10-25-5)13-21(4)15(3)17-6-9-26-20-17/h6,9,12,14-15H,7-8,10-11,13H2,1-5H3
• InChIKey: DTWFGJNPNKNUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• Synonyms: 1-(3-isoxazolyl)-N-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8904917
• LogD (pH = 7.4): 1.9194133
• Log P: 1.9197948
• Molar Refractivity: 105.2156 cm^3
• Polarizability: 41.15879 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.41
• LOG S: -0.64
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 9