1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazole

• ChemBase ID: 514353
• Molecular Formular: C17H15N5O3S
• Molecular Mass: 369.3977
• Monoisotopic Mass: 369.08956037
• SMILES: c1(nc2n(c1)ncs2)C(n1c(c2cc3c(c(c2)OC)OCO3)ncc1)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nccn1C(c1nc2n(c1)ncs2)C
• InChI: InChI=1S/C17H15N5O3S/c1-10(12-7-22-17(20-12)26-8-19-22)21-4-3-18-16(21)11-5-13(23-2)15-14(6-11)24-9-25-15/h3-8,10H,9H2,1-2H3
• InChIKey: CUIAIAKDSDRUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazole
• IUPAC Traditional name: 1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)imidazole
• Synonyms: 6-{1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}imidazo[2,1-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2193105
• LogD (pH = 7.4): 2.7363591
• Log P: 2.752945
• Molar Refractivity: 125.3766 cm^3
• Polarizability: 36.42304 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.61
• LOG S: -3.27
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 4