2,6-dimethyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline

• ChemBase ID: 621135
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C21H24N4O2/c1-15-5-6-20-18(11-15)19(12-16(2)23-20)21(26)24-8-4-10-27-17(13-24)14-25-9-3-7-22-25/h3,5-7,9,11-12,17H,4,8,10,13-14H2,1-2H3
• InChIKey: FHIGFSCUQDSCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline
• IUPAC Traditional name: 2,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline
• Synonyms: 2,6-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): 2.1992745
• LogD (pH = 7.4): 2.2044256
• Log P: 2.2044919
• Molar Refractivity: 115.0863 cm^3
• Polarizability: 40.72045 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