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

• ChemBase ID: 647228
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: n1c(NC(=O)N2CCC(c3ccccc3)CCC2)snc1C
• Canonical SMILES: Cc1nsc(n1)NC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C16H20N4OS/c1-12-17-15(22-19-12)18-16(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,17,18,19,21)
• InChIKey: FTKXGUHAQHKZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.235426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.591736
• LogD (pH = 7.4): 3.5911376
• Log P: 3.5917497
• Molar Refractivity: 89.8971 cm^3
• Polarizability: 33.120674 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: 3.05
• LOG S: -4.11
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2