{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase ID: 676112
• Molecular Formular: C19H33N3O5S
• Molecular Mass: 415.54742
• Monoisotopic Mass: 415.21409217
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(CC1OCCOC1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(CC1COCCO1)C
• InChI: InChI=1S/C19H33N3O5S/c1-21(14-17-15-26-10-11-27-17)13-16-12-20-19(22(16)8-5-9-25-2)28(23,24)18-6-3-4-7-18/h12,17-18H,3-11,13-15H2,1-2H3
• InChIKey: KMMVHVCEWPPSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC Traditional name: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• Synonyms: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.590842
• LogD (pH = 7.4): 0.9243177
• Log P: 0.93076396
• Molar Refractivity: 107.7509 cm^3
• Polarizability: 42.888996 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.89
• LOG S: 0.97
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 9