1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 561797
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c12c(non1)ccc(c2)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C13H16N4O2/c1-9-7-14-13(18)4-5-17(9)8-10-2-3-11-12(6-10)16-19-15-11/h2-3,6,9H,4-5,7-8H2,1H3,(H,14,18)
• InChIKey: HMSDQTVMUVDWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.206736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9021553
• LogD (pH = 7.4): -0.13112669
• Log P: 0.64144486
• Molar Refractivity: 70.6302 cm^3
• Polarizability: 27.865746 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -2.34
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 2