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

• ChemBase ID: 461584
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: C(=O)(Nc1scnn1)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Nc1nncs1
• InChI: InChI=1S/C15H18N4OS/c20-15(17-14-18-16-11-21-14)19-9-4-7-13(8-10-19)12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,17,18,20)
• InChIKey: YZDOILNRCBSTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.207533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4998083
• LogD (pH = 7.4): 2.4991746
• Log P: 2.4998167
• Molar Refractivity: 85.5822 cm^3
• Polarizability: 31.362019 Å^3
• Polar Surface Area: 58.12 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: 2.41
• LOG S: -3.46
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2