(furan-2-ylmethyl)(methyl){[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase ID: 316714
• Molecular Formular: C19H29N3O4S
• Molecular Mass: 395.51626
• Monoisotopic Mass: 395.18787742
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN(Cc1occc1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)CC1CCCO1)CN(Cc1ccco1)C)C
• InChI: InChI=1S/C19H29N3O4S/c1-15(2)11-22-16(12-21(3)13-17-6-4-8-25-17)10-20-19(22)27(23,24)14-18-7-5-9-26-18/h4,6,8,10,15,18H,5,7,9,11-14H2,1-3H3
• InChIKey: XHKLUHSRJXRVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(methyl){[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC Traditional name: (furan-2-ylmethyl)(methyl){[3-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)imidazol-4-yl]methyl}amine
• Synonyms: (2-furylmethyl)({1-isobutyl-2-[(tetrahydro-2-furanylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.208723
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.864689
• LogD (pH = 7.4): 2.0610323
• Log P: 2.0642095
• Molar Refractivity: 104.3124 cm^3
• Polarizability: 41.294575 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.7
• LOG S: -0.83
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 8