4-[2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase ID: 436448
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)N1CC(=O)NCCC1)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)N1CCCNC(=O)C1)C)cccc2
• InChI: InChI=1S/C18H24N4O2/c1-3-7-16-20-14-8-4-5-9-15(14)22(16)13(2)18(24)21-11-6-10-19-17(23)12-21/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,19,23)
• InChIKey: WFIAEFVQTNMTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[2-(2-propyl-1,3-benzodiazol-1-yl)propanoyl]-1,4-diazepan-2-one
• Synonyms: 4-[2-(2-propyl-1H-benzimidazol-1-yl)propanoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69566333
• LogD (pH = 7.4): 1.2077254
• Log P: 1.2216579
• Molar Refractivity: 91.4278 cm^3
• Polarizability: 36.505924 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.51
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4