5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 548428
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(c2cc(no2)C(=O)NCC2Cc3c(OCC2)cccc3)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-13-16(12-22-24(13)2)19-10-17(23-27-19)20(25)21-11-14-7-8-26-18-6-4-3-5-15(18)9-14/h3-6,10,12,14H,7-9,11H2,1-2H3,(H,21,25)
• InChIKey: YYTSQFZCBULRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(1,5-dimethylpyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.699471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1839898
• LogD (pH = 7.4): 2.1840744
• Log P: 2.1840775
• Molar Refractivity: 113.3417 cm^3
• Polarizability: 39.203075 Å^3
• Polar Surface Area: 82.18 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: 2.0
• LOG S: -3.58
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 4