2-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

• ChemBase ID: 783571
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c12c(nc(cc1O)CN1CCN(CC(=O)N(C)C)CCC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15-10-16(2)21-18(11-15)19(26)12-17(22-21)13-24-6-5-7-25(9-8-24)14-20(27)23(3)4/h10-12H,5-9,13-14H2,1-4H3,(H,22,26)
• InChIKey: ZEHLSCMWCWXFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• IUPAC Traditional name: 2-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• Synonyms: 2-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.553603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32661605
• LogD (pH = 7.4): 1.390421
• Log P: 1.9025187
• Molar Refractivity: 108.6788 cm^3
• Polarizability: 43.03365 Å^3
• Polar Surface Area: 59.91 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: 2.17
• LOG S: -3.75
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4