4-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 542788
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: S1(=O)(=O)CCN(C(=O)Cc2n3c(nc2)c(ccc3)C)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C14H17N3O3S/c1-11-3-2-4-17-12(10-15-14(11)17)9-13(18)16-5-7-21(19,20)8-6-16/h2-4,10H,5-9H2,1H3
• InChIKey: AELKRNUYABMERE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 3-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-8-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6627866
• LogD (pH = 7.4): -0.9198099
• Log P: -0.86851346
• Molar Refractivity: 79.3801 cm^3
• Polarizability: 30.8032 Å^3
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.35
• LOG S: -2.45
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 2