{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase ID: 552357
• Molecular Formular: C20H37N3O4S
• Molecular Mass: 415.59048
• Monoisotopic Mass: 415.25047768
• SMILES: c1(n(c(cn1)CN(CC1OCCOC1)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(CC1COCCO1)C
• InChI: InChI=1S/C20H37N3O4S/c1-5-6-9-23-18(14-22(4)15-19-16-26-10-11-27-19)13-21-20(23)28(24,25)12-7-8-17(2)3/h13,17,19H,5-12,14-16H2,1-4H3
• InChIKey: YMOHHKRRYIOWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC Traditional name: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• Synonyms: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)(1,4-dioxan-2-ylmethyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4495156
• LogD (pH = 7.4): 2.7838054
• Log P: 2.7902744
• Molar Refractivity: 112.4086 cm^3
• Polarizability: 44.723465 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.44
• LOG S: -0.89
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 9