2,3-dimethyl-6-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoxaline

• ChemBase ID: 688519
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C20H23N5O2/c1-14-15(2)23-19-11-16(5-6-18(19)22-14)20(26)24-8-4-10-27-17(12-24)13-25-9-3-7-21-25/h3,5-7,9,11,17H,4,8,10,12-13H2,1-2H3
• InChIKey: CGSLMEGTBNDDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-6-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoxaline
• IUPAC Traditional name: 2,3-dimethyl-6-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoxaline
• Synonyms: 2,3-dimethyl-6-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.99041367
• LogD (pH = 7.4): 0.99061584
• Log P: 0.9906184
• Molar Refractivity: 112.1077 cm^3
• Polarizability: 39.828747 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.47
• LOG S: -2.27
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 3