3-{[(3-cyclohexyl-1,2-oxazol-5-yl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 541577
• Molecular Formular: C16H26N2O3S
• Molecular Mass: 326.45424
• Monoisotopic Mass: 326.1664137
• SMILES: S1(=O)(=O)CC(N(Cc2cc(no2)C2CCCCC2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C16H26N2O3S/c1-2-18(14-8-9-22(19,20)12-14)11-15-10-16(17-21-15)13-6-4-3-5-7-13/h10,13-14H,2-9,11-12H2,1H3
• InChIKey: VNYJIUDDJOVCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-cyclohexyl-1,2-oxazol-5-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(3-cyclohexyl-1,2-oxazol-5-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• Synonyms: N-[(3-cyclohexyl-5-isoxazolyl)methyl]-N-ethyltetrahydro-3-thiophenamine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.93120396
• LogD (pH = 7.4): 1.5623943
• Log P: 1.5809531
• Molar Refractivity: 87.0135 cm^3
• Polarizability: 34.433937 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.85
• LOG S: -2.15
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5