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

• ChemBase ID: 755077
• Molecular Formular: C17H29N3O4S
• Molecular Mass: 371.49486
• Monoisotopic Mass: 371.18787742
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1OCCCC1)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN1CCCCO1
• InChI: InChI=1S/C17H29N3O4S/c1-23-11-6-10-20-15(14-19-9-4-5-12-24-19)13-18-17(20)25(21,22)16-7-2-3-8-16/h13,16H,2-12,14H2,1H3
• InChIKey: ISRBRJGCMXATJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.155335
• LogD (pH = 7.4): 1.1553353
• Log P: 1.1553353
• Molar Refractivity: 96.4559 cm^3
• Polarizability: 38.498314 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.2
• LOG S: -0.28
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7