2-{4-[(6-chloro-4-hydroxyquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

• ChemBase ID: 418390
• Molecular Formular: C19H25ClN4O2
• Molecular Mass: 376.8804
• Monoisotopic Mass: 376.16660374
• SMILES: c12c(nc(cc1O)CN1CCN(CC(=O)N(C)C)CCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(O)cc(n2)CN1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C19H25ClN4O2/c1-22(2)19(26)13-24-7-3-6-23(8-9-24)12-15-11-18(25)16-10-14(20)4-5-17(16)21-15/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,21,25)
• InChIKey: IECIGCBDPAUZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.907122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.703607
• LogD (pH = 7.4): 0.9813511
• Log P: 1.4797206
• Molar Refractivity: 103.4012 cm^3
• Polarizability: 41.350964 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: 1.89
• LOG S: -3.56
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4