{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase ID: 402293
• Molecular Formular: C18H29N5O4S
• Molecular Mass: 411.51896
• Monoisotopic Mass: 411.19402543
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1nonc1C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1nonc1C)C
• InChI: InChI=1S/C18H29N5O4S/c1-14-17(21-27-20-14)13-22(2)12-15-11-19-18(23(15)9-6-10-26-3)28(24,25)16-7-4-5-8-16/h11,16H,4-10,12-13H2,1-3H3
• InChIKey: IFQIILLTRLODPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC Traditional name: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• Synonyms: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.65080017
• LogD (pH = 7.4): 0.6624823
• Log P: 0.6626333
• Molar Refractivity: 107.0152 cm^3
• Polarizability: 41.365948 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 1.14
• LOG S: 0.1
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 9