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

• ChemBase ID: 827293
• Molecular Formular: C14H17N5OS
• Molecular Mass: 303.38268
• Monoisotopic Mass: 303.11538119
• SMILES: C(=O)(Nc1scnn1)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1)Nc1nncs1
• InChI: InChI=1S/C14H17N5OS/c20-14(16-13-17-15-11-21-13)19-8-4-7-18(9-10-19)12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-10H2,(H,16,17,20)
• InChIKey: ZYUPDYYYWZWQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.205209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.499351
• LogD (pH = 7.4): 1.5804641
• Log P: 1.5822583
• Molar Refractivity: 85.6096 cm^3
• Polarizability: 30.68424 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -2.39
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2