6-hydroxy-4-[(3-methylquinoxalin-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 317819
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: N1(C(=O)CN(Cc2nc3c(nc2C)cccc3)CC(C1)O)Cc1cnccc1
• Canonical SMILES: OC1CN(CC(=O)N(C1)Cc1cccnc1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H23N5O2/c1-15-20(24-19-7-3-2-6-18(19)23-15)13-25-11-17(27)12-26(21(28)14-25)10-16-5-4-8-22-9-16/h2-9,17,27H,10-14H2,1H3
• InChIKey: CMPWKWCXTIGLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-[(3-methylquinoxalin-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-hydroxy-4-[(3-methylquinoxalin-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 6-hydroxy-4-[(3-methyl-2-quinoxalinyl)methyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495074
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.19630165
• LogD (pH = 7.4): 0.2674277
• Log P: 0.27665082
• Molar Refractivity: 104.2118 cm^3
• Polarizability: 42.025566 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -1.66
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4