2-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane

• ChemBase ID: 487088
• Molecular Formular: C18H31N3O4S
• Molecular Mass: 385.52144
• Monoisotopic Mass: 385.20352749
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1OCCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1CCCCO1
• InChI: InChI=1S/C18H31N3O4S/c1-24-13-11-21-16(15-20-10-6-7-12-25-20)14-19-18(21)26(22,23)17-8-4-2-3-5-9-17/h14,17H,2-13,15H2,1H3
• InChIKey: YKYNELXZHFALDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9845126
• LogD (pH = 7.4): 1.9845129
• Log P: 1.9845129
• Molar Refractivity: 100.7925 cm^3
• Polarizability: 40.33179 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.02
• LOG S: -0.04
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6