N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(furan-3-carbonyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 761668
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: s1c(NC(=O)N2CCN(C(=O)c3cocc3)CCC2)nnc1C(C)(C)C
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccoc1)Nc1nnc(s1)C(C)(C)C
• InChI: InChI=1S/C17H23N5O3S/c1-17(2,3)14-19-20-15(26-14)18-16(24)22-7-4-6-21(8-9-22)13(23)12-5-10-25-11-12/h5,10-11H,4,6-9H2,1-3H3,(H,18,20,24)
• InChIKey: DDBXVFKTDASVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(furan-3-carbonyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(furan-3-carbonyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(3-furoyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.290131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8350462
• LogD (pH = 7.4): 1.8345226
• Log P: 1.8350537
• Molar Refractivity: 100.7093 cm^3
• Polarizability: 36.626396 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -3.05
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 3