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

• ChemBase ID: 611161
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c12nc(cn1ncs2)C(NC(=O)COc1ccc(NC(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C17H19N5O3S/c1-3-15(23)20-12-4-6-13(7-5-12)25-9-16(24)19-11(2)14-8-22-17(21-14)26-10-18-22/h4-8,10-11H,3,9H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: GHXGYEQTULSQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8322245
• LogD (pH = 7.4): 1.8326825
• Log P: 1.8326981
• Molar Refractivity: 118.95 cm^3
• Polarizability: 36.749424 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -3.03
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 7