{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(furan-2-ylmethyl)methylamine

• ChemBase ID: 778120
• Molecular Formular: C19H27N3O4S
• Molecular Mass: 393.50038
• Monoisotopic Mass: 393.17222736
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1occc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1ccco1
• InChI: InChI=1S/C19H27N3O4S/c1-21(12-17-4-2-8-25-17)11-16-10-20-19(27(23,24)14-15-6-7-15)22(16)13-18-5-3-9-26-18/h2,4,8,10,15,18H,3,5-7,9,11-14H2,1H3
• InChIKey: QPEWTIKXMCCTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(furan-2-ylmethyl)methylamine
• IUPAC Traditional name: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(furan-2-ylmethyl)methylamine
• Synonyms: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-(2-furylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.74
• LOG S: -0.87
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 9
• H Acceptors: 7
• H Donor: 0

JChem

• Molar Refractivity: 102.9238 cm^3
• Polarizability: 40.57604 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4017717
• LogD (pH = 7.4): 1.5973223
• Log P: 1.6004835