N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenylazepane-1-carboxamide

• ChemBase ID: 389331
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: c1(sc(nn1)C)NC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: Cc1nnc(s1)NC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C16H20N4OS/c1-12-18-19-15(22-12)17-16(21)20-10-5-8-14(9-11-20)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,19,21)
• InChIKey: WZZJKSLJXDSYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenylazepane-1-carboxamide
• IUPAC Traditional name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenylazepane-1-carboxamide
• Synonyms: N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenylazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.307163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6228735
• LogD (pH = 7.4): 2.6223707
• Log P: 2.6228814
• Molar Refractivity: 90.0229 cm^3
• Polarizability: 33.117798 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: 2.9
• LOG S: -3.99
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2