2,8-dimethyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline

• ChemBase ID: 340944
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1cc(C(=O)N2CCCOC(C2)Cn2cccn2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H24N4O2/c1-15-6-3-7-18-19(12-16(2)23-20(15)18)21(26)24-9-5-11-27-17(13-24)14-25-10-4-8-22-25/h3-4,6-8,10,12,17H,5,9,11,13-14H2,1-2H3
• InChIKey: AHUFLEVYSFCITE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline
• IUPAC Traditional name: 2,8-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline
• Synonyms: 2,8-dimethyl-4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2005277
• LogD (pH = 7.4): 2.2044415
• Log P: 2.2044919
• Molar Refractivity: 115.0863 cm^3
• Polarizability: 40.72192 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -3.09
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3