{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase ID: 824582
• Molecular Formular: C18H26N4O4S
• Molecular Mass: 394.48844
• Monoisotopic Mass: 394.16747633
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1nocc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1nocc1
• InChI: InChI=1S/C18H26N4O4S/c1-21(10-15-6-8-26-20-15)11-16-9-19-18(27(23,24)13-14-4-5-14)22(16)12-17-3-2-7-25-17/h6,8-9,14,17H,2-5,7,10-13H2,1H3
• InChIKey: QYZVWEXXZNOFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.96996725
• LogD (pH = 7.4): 0.98604536
• Log P: 0.9862542
• Molar Refractivity: 101.4527 cm^3
• Polarizability: 39.727814 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.54
• LOG S: -0.26
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 9