4-(furan-2-carbonyl)-N-(1-propyl-1H-1,2,4-triazol-3-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 389665
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: c1(ncn(n1)CCC)NC(=O)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C16H22N6O3/c1-2-6-22-12-17-15(19-22)18-16(24)21-8-4-7-20(9-10-21)14(23)13-5-3-11-25-13/h3,5,11-12H,2,4,6-10H2,1H3,(H,18,19,24)
• InChIKey: CHCJYLUTJIHBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-carbonyl)-N-(1-propyl-1H-1,2,4-triazol-3-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-(furan-2-carbonyl)-N-(1-propyl-1,2,4-triazol-3-yl)-1,4-diazepane-1-carboxamide
• Synonyms: 4-(2-furoyl)-N-(1-propyl-1H-1,2,4-triazol-3-yl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.64162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6726139
• LogD (pH = 7.4): 0.6725907
• Log P: 0.67261434
• Molar Refractivity: 104.9353 cm^3
• Polarizability: 33.779823 Å^3
• Polar Surface Area: 96.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -2.19
• Polar Surface Area: 96.5 Å^2
• Rotatable Bonds: 4