4-(2,8-dimethylquinoline-4-carbonyl)-1,4-oxazepan-6-ol

• ChemBase ID: 535058
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C17H20N2O3/c1-11-4-3-5-14-15(8-12(2)18-16(11)14)17(21)19-6-7-22-10-13(20)9-19/h3-5,8,13,20H,6-7,9-10H2,1-2H3
• InChIKey: GDDQFUAKJGGOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,8-dimethylquinoline-4-carbonyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-(2,8-dimethylquinoline-4-carbonyl)-1,4-oxazepan-6-ol
• Synonyms: 4-[(2,8-dimethylquinolin-4-yl)carbonyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2210495
• LogD (pH = 7.4): 1.224801
• Log P: 1.2248491
• Molar Refractivity: 83.5208 cm^3
• Polarizability: 33.094353 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -2.92
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 1