4-(furan-3-carbonyl)-N-(1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 399041
• Molecular Formular: C13H15N5O3S
• Molecular Mass: 321.3549
• Monoisotopic Mass: 321.08956037
• SMILES: C(=O)(Nc1scnn1)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1cocc1)Nc1nncs1
• InChI: InChI=1S/C13H15N5O3S/c19-11(10-2-7-21-8-10)17-3-1-4-18(6-5-17)13(20)15-12-16-14-9-22-12/h2,7-9H,1,3-6H2,(H,15,16,20)
• InChIKey: FPGVQOKCWBHMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-carbonyl)-N-(1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-(furan-3-carbonyl)-N-(1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide
• Synonyms: 4-(3-furoyl)-N-1,3,4-thiadiazol-2-yl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.205204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08755596
• LogD (pH = 7.4): -0.088193215
• Log P: -0.08754752
• Molar Refractivity: 82.5662 cm^3
• Polarizability: 29.418663 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.39
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 2