4-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 777890
• Molecular Formular: C13H21N3O3S
• Molecular Mass: 299.38914
• Monoisotopic Mass: 299.13036255
• SMILES: S1(=O)(=O)CCN(C(=O)C(n2c(ncc2)C(C)C)C)CC1
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H21N3O3S/c1-10(2)12-14-4-5-16(12)11(3)13(17)15-6-8-20(18,19)9-7-15/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: HRFLUMOONQSDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[2-(2-isopropylimidazol-1-yl)propanoyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1581337
• LogD (pH = 7.4): -0.34005773
• Log P: -0.20744741
• Molar Refractivity: 75.3475 cm^3
• Polarizability: 30.194471 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.63
• LOG S: -2.16
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3