N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 636368
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)NC[C@@H]1[C@@H]2C([C@@H](C2)CC1)(C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C21H34N4O2/c1-4-24-7-9-25(10-8-24)14-17-12-19(23-27-17)20(26)22-13-15-5-6-16-11-18(15)21(16,2)3/h12,15-16,18H,4-11,13-14H2,1-3H3,(H,22,26)/t15-,16-,18-/m1/s1
• InChIKey: FZORVCPQRXROAE-JFIYKMOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl}-5-[(4-ethylpiperazin-1-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.213543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.047785383
• LogD (pH = 7.4): 1.6833026
• Log P: 2.2303765
• Molar Refractivity: 107.7847 cm^3
• Polarizability: 41.326817 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -3.15
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6