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

• ChemBase ID: 596374
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: C(=O)(Nc1scnn1)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Nc1nncs1
• InChI: InChI=1S/C15H19N5OS/c1-12-5-2-3-6-13(12)19-7-4-8-20(10-9-19)15(21)17-14-18-16-11-22-14/h2-3,5-6,11H,4,7-10H2,1H3,(H,17,18,21)
• InChIKey: WSVANFRGRLMRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.20521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9697152
• LogD (pH = 7.4): 2.093198
• Log P: 2.0956798
• Molar Refractivity: 90.6508 cm^3
• Polarizability: 32.442715 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: 1.64
• LOG S: -2.92
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2