{[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase ID: 836527
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN(CC#C)CC=C)CC(C)C
• Canonical SMILES: C=CCN(Cc1cnc(n1CC(C)C)S(=O)(=O)CC1CCCO1)CC#C
• InChI: InChI=1S/C19H29N3O3S/c1-5-9-21(10-6-2)14-17-12-20-19(22(17)13-16(3)4)26(23,24)15-18-8-7-11-25-18/h1,6,12,16,18H,2,7-11,13-15H2,3-4H3
• InChIKey: IEYZXZXIKJDSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC Traditional name: {[3-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)imidazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• Synonyms: N-({1-isobutyl-2-[(tetrahydro-2-furanylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N-2-propyn-1-yl-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.208721
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.155792
• LogD (pH = 7.4): 2.237672
• Log P: 2.2388227
• Molar Refractivity: 104.0518 cm^3
• Polarizability: 40.83974 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.13
• LOG S: -1.53
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 10