3-methyl-4-(1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole

• ChemBase ID: 400131
• Molecular Formular: C19H31N5O3S
• Molecular Mass: 409.54614
• Monoisotopic Mass: 409.21476088
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(c2nonc2C)CCC1)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN1CCCC1c1nonc1C)C
• InChI: InChI=1S/C19H31N5O3S/c1-13(2)8-10-24-16(11-20-19(24)28(25,26)14(3)4)12-23-9-6-7-17(23)18-15(5)21-27-22-18/h11,13-14,17H,6-10,12H2,1-5H3
• InChIKey: HTSGEQKGFNWJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• IUPAC Traditional name: 3-methyl-4-(1-{[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• Synonyms: 3-(1-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.274877
• LogD (pH = 7.4): 2.2967165
• Log P: 2.297002
• Molar Refractivity: 109.569 cm^3
• Polarizability: 42.469143 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.03
• LOG S: -1.33
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 6