4-(2-methoxyacetyl)-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 387260
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)N2CCN(C(=O)COC)CCC2)ccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C18H24N6O3/c1-13-19-17(22-21-13)14-5-3-6-15(11-14)20-18(26)24-8-4-7-23(9-10-24)16(25)12-27-2/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,20,26)(H,19,21,22)
• InChIKey: BLBWKOKPVQKNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyacetyl)-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-(2-methoxyacetyl)-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: 4-(methoxyacetyl)-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.521731
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6478684
• LogD (pH = 7.4): -0.6467785
• Log P: -0.6464718
• Molar Refractivity: 113.7445 cm^3
• Polarizability: 38.409973 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.82
• LOG S: -2.52
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 4