N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 846195
• Molecular Formular: C13H19N5O2S
• Molecular Mass: 309.38726
• Monoisotopic Mass: 309.12594587
• SMILES: c12nc(cn1ncs2)C(NC(=O)CCN1OCCCC1)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scn2)C)CCN1CCCCO1
• InChI: InChI=1S/C13H19N5O2S/c1-10(11-8-18-13(16-11)21-9-14-18)15-12(19)4-6-17-5-2-3-7-20-17/h8-10H,2-7H2,1H3,(H,15,19)
• InChIKey: ACAMBKSTHADAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5239469
• LogD (pH = 7.4): 0.524909
• Log P: 0.5249221
• Molar Refractivity: 100.1196 cm^3
• Polarizability: 30.456816 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5